REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fky_1_N DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.008 0.000 0.893 21 R CA 0.000 56.106 56.100 0.010 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.242 109.049 108.800 0.010 0.000 2.268 22 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.240 22 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.240 22 G C 0.260 175.164 174.900 0.007 0.000 1.010 22 G CA 0.293 45.397 45.100 0.008 0.000 0.618 22 G HN 0.362 nan 8.290 nan 0.000 0.516 23 R N -0.425 120.081 120.500 0.009 0.000 2.608 23 R HA 0.770 5.108 4.340 -0.002 0.000 0.255 23 R C -0.258 176.053 176.300 0.018 0.000 1.086 23 R CA -0.770 55.334 56.100 0.007 0.000 1.125 23 R CB 0.780 31.081 30.300 0.002 0.000 1.193 23 R HN 0.136 nan 8.270 nan 0.000 0.553 24 I N 1.546 122.126 120.570 0.016 0.000 2.646 24 I HA 0.389 4.558 4.170 -0.002 0.000 0.299 24 I C -0.362 175.780 176.117 0.042 0.000 1.036 24 I CA -0.988 60.333 61.300 0.033 0.000 1.074 24 I CB 1.945 39.962 38.000 0.027 0.000 1.258 24 I HN 0.472 nan 8.210 nan 0.000 0.430 25 I N 4.476 125.089 120.570 0.072 0.000 2.354 25 I HA 0.572 4.741 4.170 -0.002 0.000 0.292 25 I C 0.094 176.292 176.117 0.135 0.000 0.989 25 I CA -0.712 60.644 61.300 0.092 0.000 1.188 25 I CB 1.782 39.845 38.000 0.106 0.000 1.342 25 I HN 0.593 nan 8.210 nan 0.000 0.457 26 A N 4.908 127.820 122.820 0.154 0.000 2.273 26 A HA 0.531 4.850 4.320 -0.002 0.000 0.315 26 A C -0.451 177.345 177.584 0.354 0.000 1.256 26 A CA -0.479 51.698 52.037 0.232 0.000 0.851 26 A CB 0.777 19.927 19.000 0.249 0.000 1.172 26 A HN 0.696 nan 8.150 nan 0.000 0.508 27 E N 1.898 122.293 120.200 0.326 0.000 2.152 27 E HA 0.412 4.761 4.350 -0.002 0.000 0.285 27 E C -1.545 175.287 176.600 0.386 0.000 1.043 27 E CA 0.015 56.629 56.400 0.357 0.000 0.839 27 E CB 0.182 30.043 29.700 0.268 0.000 1.069 27 E HN 0.488 nan 8.360 nan 0.000 0.399 28 Y N 3.115 123.599 120.300 0.306 0.000 2.327 28 Y HA 0.336 4.884 4.550 -0.002 0.000 0.336 28 Y C -0.167 175.855 175.900 0.203 0.000 1.035 28 Y CA -0.683 57.612 58.100 0.325 0.000 1.165 28 Y CB 1.096 39.883 38.460 0.544 0.000 1.181 28 Y HN 0.235 nan 8.280 nan 0.000 0.494 29 V N 4.947 124.942 119.914 0.134 0.000 2.495 29 V HA 0.478 4.597 4.120 -0.002 0.000 0.298 29 V C -0.733 175.397 176.094 0.061 0.000 1.031 29 V CA -0.980 61.233 62.300 -0.145 0.000 0.871 29 V CB 0.874 32.399 31.823 -0.496 0.000 0.988 29 V HN 0.844 nan 8.190 nan 0.000 0.432 30 W N 4.254 125.406 121.300 -0.248 0.000 3.038 30 W HA 0.868 5.526 4.660 -0.002 0.000 0.347 30 W C -1.662 174.633 176.519 -0.373 0.000 1.219 30 W CA -1.237 55.944 57.345 -0.273 0.000 1.142 30 W CB 1.009 30.323 29.460 -0.243 0.000 1.484 30 W HN 0.358 nan 8.180 nan 0.000 0.586 31 I N 3.238 123.684 120.570 -0.206 0.000 2.359 31 I HA 0.211 4.380 4.170 -0.002 0.000 0.294 31 I C -0.018 175.973 176.117 -0.210 0.000 0.987 31 I CA -0.727 60.307 61.300 -0.443 0.000 1.225 31 I CB 0.922 38.516 38.000 -0.677 0.000 1.366 31 I HN 0.502 nan 8.210 nan 0.000 0.466 32 D N 4.394 124.593 120.400 -0.335 0.000 2.539 32 D HA 0.186 4.825 4.640 -0.002 0.000 0.276 32 D C 0.986 176.919 176.300 -0.611 0.000 1.206 32 D CA -0.681 53.139 54.000 -0.301 0.000 1.081 32 D CB 0.862 41.479 40.800 -0.305 0.000 1.142 32 D HN 0.565 nan 8.370 nan 0.000 0.595 33 G N -1.717 106.612 108.800 -0.785 0.000 3.088 33 G HA2 0.181 4.140 3.960 -0.002 0.000 0.212 33 G HA3 0.181 4.140 3.960 -0.002 0.000 0.212 33 G C 0.747 175.156 174.900 -0.818 0.000 1.173 33 G CA 0.847 44.991 45.100 -1.593 0.000 0.779 33 G HN 0.759 nan 8.290 nan 0.000 0.540 34 T N -3.574 110.698 114.554 -0.471 0.000 2.780 34 T HA 0.532 4.881 4.350 -0.002 0.000 0.263 34 T C 1.270 175.856 174.700 -0.190 0.000 0.993 34 T CA 0.238 62.193 62.100 -0.241 0.000 1.010 34 T CB 1.504 70.276 68.868 -0.161 0.000 1.642 34 T HN 0.065 nan 8.240 nan 0.000 0.587 35 G N 0.561 109.314 108.800 -0.078 0.000 3.609 35 G HA2 0.393 4.352 3.960 -0.002 0.000 0.280 35 G HA3 0.393 4.352 3.960 -0.002 0.000 0.280 35 G C -0.330 174.583 174.900 0.022 0.000 1.155 35 G CA -0.590 44.515 45.100 0.007 0.000 0.876 35 G HN 0.650 nan 8.290 nan 0.000 0.535 36 N N -0.540 118.095 118.700 -0.108 0.000 2.457 36 N HA 0.614 5.353 4.740 -0.002 0.000 0.290 36 N C -0.602 174.742 175.510 -0.277 0.000 1.232 36 N CA -0.815 52.138 53.050 -0.161 0.000 0.852 36 N CB 1.667 40.016 38.487 -0.229 0.000 1.313 36 N HN -0.203 nan 8.380 nan 0.000 0.522 37 L N 0.991 122.043 121.223 -0.285 0.000 2.421 37 L HA 0.516 4.855 4.340 -0.002 0.000 0.263 37 L C 0.419 176.956 176.870 -0.556 0.000 1.122 37 L CA -0.079 54.531 54.840 -0.385 0.000 0.804 37 L CB 0.235 42.210 42.059 -0.140 0.000 1.150 37 L HN 0.493 nan 8.230 nan 0.000 0.457 38 R N 0.844 120.783 120.500 -0.935 0.000 2.837 38 R HA 0.720 5.059 4.340 -0.002 0.000 0.271 38 R C -0.809 174.701 176.300 -1.318 0.000 0.993 38 R CA -0.627 54.768 56.100 -1.175 0.000 0.931 38 R CB 2.247 31.556 30.300 -1.651 0.000 1.206 38 R HN 0.796 nan 8.270 nan 0.000 0.474 39 S N 0.172 115.365 115.700 -0.844 0.000 2.570 39 S HA 0.675 5.144 4.470 -0.002 0.000 0.270 39 S C -1.233 173.308 174.600 -0.098 0.000 1.149 39 S CA -0.981 56.957 58.200 -0.436 0.000 0.837 39 S CB 2.632 65.730 63.200 -0.170 0.000 1.124 39 S HN 0.621 nan 8.310 nan 0.000 0.465 40 K N 0.407 120.904 120.400 0.161 0.000 2.509 40 K HA 0.803 5.122 4.320 -0.002 0.000 0.266 40 K C -0.327 176.512 176.600 0.398 0.000 0.987 40 K CA -1.169 55.243 56.287 0.207 0.000 0.868 40 K CB 1.621 34.187 32.500 0.109 0.000 1.421 40 K HN 0.848 nan 8.250 nan 0.000 0.444 41 G N 0.907 109.931 108.800 0.373 0.000 2.420 41 G HA2 0.663 4.622 3.960 -0.002 0.000 0.331 41 G HA3 0.663 4.622 3.960 -0.002 0.000 0.331 41 G C -1.130 173.944 174.900 0.290 0.000 1.168 41 G CA -1.045 44.267 45.100 0.354 0.000 0.936 41 G HN 0.723 nan 8.290 nan 0.000 0.479 42 R N -0.202 120.351 120.500 0.088 0.000 2.725 42 R HA 0.634 4.973 4.340 -0.002 0.000 0.277 42 R C -0.950 175.301 176.300 -0.081 0.000 0.987 42 R CA -0.741 55.272 56.100 -0.146 0.000 0.901 42 R CB 1.276 31.159 30.300 -0.696 0.000 1.207 42 R HN 0.354 nan 8.270 nan 0.000 0.463 43 T N 3.423 117.930 114.554 -0.077 0.000 2.907 43 T HA 0.342 4.691 4.350 -0.002 0.000 0.298 43 T C 0.122 174.774 174.700 -0.081 0.000 1.017 43 T CA -0.303 61.769 62.100 -0.047 0.000 1.118 43 T CB 0.489 69.339 68.868 -0.030 0.000 0.948 43 T HN 0.293 nan 8.240 nan 0.000 0.531 44 L N 2.685 123.879 121.223 -0.048 0.000 2.354 44 L HA 0.471 4.810 4.340 -0.002 0.000 0.269 44 L C 1.223 178.071 176.870 -0.036 0.000 1.005 44 L CA -1.204 53.602 54.840 -0.056 0.000 0.819 44 L CB 1.749 43.781 42.059 -0.045 0.000 1.311 44 L HN 0.456 nan 8.230 nan 0.000 0.423 45 K N 1.090 121.466 120.400 -0.040 0.000 2.211 45 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 45 K C 0.331 176.920 176.600 -0.019 0.000 1.050 45 K CA 1.091 57.361 56.287 -0.029 0.000 0.945 45 K CB 0.069 32.550 32.500 -0.031 0.000 0.732 45 K HN 0.523 nan 8.250 nan 0.000 0.451 46 K N 0.411 120.799 120.400 -0.021 0.000 2.536 46 K HA 0.193 4.512 4.320 -0.002 0.000 0.269 46 K C -0.823 175.769 176.600 -0.014 0.000 0.965 46 K CA -0.789 55.489 56.287 -0.015 0.000 0.860 46 K CB 2.141 34.630 32.500 -0.018 0.000 1.423 46 K HN -0.208 nan 8.250 nan 0.000 0.438 47 R N 2.867 123.365 120.500 -0.003 0.000 2.583 47 R HA 0.008 4.346 4.340 -0.002 0.000 0.274 47 R C -0.279 176.012 176.300 -0.015 0.000 0.998 47 R CA 0.002 56.105 56.100 0.004 0.000 1.081 47 R CB 0.234 30.544 30.300 0.016 0.000 0.940 47 R HN 0.450 nan 8.270 nan 0.000 0.413 48 I N 4.305 124.859 120.570 -0.027 0.000 2.396 48 I HA 0.082 4.251 4.170 -0.002 0.000 0.292 48 I C 1.324 177.425 176.117 -0.025 0.000 0.999 48 I CA 0.046 61.289 61.300 -0.095 0.000 1.310 48 I CB 1.551 39.394 38.000 -0.262 0.000 1.404 48 I HN 0.820 nan 8.210 nan 0.000 0.496 49 T N -0.085 114.453 114.554 -0.027 0.000 3.016 49 T HA 0.207 4.555 4.350 -0.002 0.000 0.271 49 T C 0.388 175.138 174.700 0.084 0.000 0.968 49 T CA -0.158 61.975 62.100 0.055 0.000 0.891 49 T CB 0.169 69.055 68.868 0.030 0.000 1.149 49 T HN 0.605 nan 8.240 nan 0.000 0.524 50 S N 0.225 115.928 115.700 0.004 0.000 2.547 50 S HA 0.479 4.948 4.470 -0.002 0.000 0.270 50 S C 0.664 175.218 174.600 -0.077 0.000 1.150 50 S CA -0.971 57.261 58.200 0.054 0.000 0.850 50 S CB 0.597 63.820 63.200 0.039 0.000 1.118 50 S HN 0.147 nan 8.310 nan 0.000 0.461 51 I N 0.841 121.438 120.570 0.045 0.000 2.300 51 I HA -0.188 3.981 4.170 -0.002 0.000 0.252 51 I C 1.562 177.639 176.117 -0.066 0.000 1.119 51 I CA 1.364 62.646 61.300 -0.030 0.000 1.384 51 I CB -0.699 37.353 38.000 0.088 0.000 1.062 51 I HN 0.637 nan 8.210 nan 0.000 0.426 52 D N 1.116 121.495 120.400 -0.035 0.000 2.218 52 D HA -0.178 4.460 4.640 -0.002 0.000 0.204 52 D C 2.168 178.439 176.300 -0.048 0.000 0.976 52 D CA 1.186 55.169 54.000 -0.030 0.000 0.853 52 D CB -0.175 40.616 40.800 -0.016 0.000 0.939 52 D HN 0.576 nan 8.370 nan 0.000 0.481 53 Q N -0.215 119.536 119.800 -0.082 0.000 2.378 53 Q HA 0.091 4.430 4.340 -0.002 0.000 0.205 53 Q C 0.488 176.437 176.000 -0.086 0.000 0.954 53 Q CA 0.143 55.895 55.803 -0.085 0.000 0.901 53 Q CB 0.347 29.022 28.738 -0.105 0.000 0.981 53 Q HN 0.256 nan 8.270 nan 0.000 0.483 54 L N 3.680 124.842 121.223 -0.102 0.000 2.313 54 L HA 0.229 4.568 4.340 -0.002 0.000 0.282 54 L C -1.941 174.950 176.870 0.035 0.000 1.092 54 L CA -1.875 52.935 54.840 -0.050 0.000 0.831 54 L CB 0.176 42.166 42.059 -0.115 0.000 1.159 54 L HN -0.035 nan 8.230 nan 0.000 0.442 55 P HA 0.102 nan 4.420 nan 0.000 0.275 55 P C -0.300 177.102 177.300 0.169 0.000 1.228 55 P CA -0.413 62.722 63.100 0.059 0.000 0.786 55 P CB 0.891 32.566 31.700 -0.041 0.000 0.927 56 E N 0.255 120.540 120.200 0.142 0.000 2.428 56 E HA 0.096 4.445 4.350 -0.002 0.000 0.257 56 E C -0.708 176.062 176.600 0.284 0.000 1.197 56 E CA 0.464 56.997 56.400 0.223 0.000 0.974 56 E CB 0.308 30.110 29.700 0.170 0.000 0.976 56 E HN 0.431 nan 8.360 nan 0.000 0.463 57 W N 0.502 121.834 121.300 0.053 0.000 2.826 57 W HA 0.256 4.915 4.660 -0.002 0.000 0.410 57 W C -1.557 174.884 176.519 -0.131 0.000 1.128 57 W CA -0.405 56.878 57.345 -0.104 0.000 1.176 57 W CB 0.383 29.637 29.460 -0.342 0.000 1.475 57 W HN 0.696 nan 8.180 nan 0.000 0.588 58 N N 0.695 119.167 118.700 -0.379 0.000 3.116 58 N HA 0.615 5.354 4.740 -0.002 0.000 0.244 58 N C -1.512 173.590 175.510 -0.679 0.000 1.485 58 N CA -0.374 52.315 53.050 -0.602 0.000 0.884 58 N CB 2.615 40.636 38.487 -0.777 0.000 1.415 58 N HN 0.485 nan 8.380 nan 0.000 0.524 59 F N -2.135 117.382 119.950 -0.722 0.000 2.831 59 F HA 0.465 4.991 4.527 -0.001 0.000 0.318 59 F C -1.379 174.199 175.800 -0.370 0.000 1.174 59 F CA -1.074 56.585 58.000 -0.568 0.000 0.918 59 F CB 0.755 39.367 39.000 -0.647 0.000 1.364 59 F HN 0.290 nan 8.300 nan 0.000 0.475 60 D N 0.980 121.342 120.400 -0.064 0.000 2.453 60 D HA 0.252 4.891 4.640 -0.002 0.000 0.223 60 D C 1.312 177.606 176.300 -0.009 0.000 1.183 60 D CA 0.274 54.210 54.000 -0.107 0.000 0.933 60 D CB 1.025 41.813 40.800 -0.020 0.000 1.038 60 D HN 0.872 nan 8.370 nan 0.000 0.513 61 G N 2.303 110.932 108.800 -0.285 0.000 2.501 61 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 61 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 61 G C 1.422 176.339 174.900 0.029 0.000 1.114 61 G CA 1.045 46.086 45.100 -0.099 0.000 0.757 61 G HN 0.535 nan 8.290 nan 0.000 0.559 62 S N -0.245 115.445 115.700 -0.017 0.000 2.496 62 S HA 0.065 4.534 4.470 -0.002 0.000 0.224 62 S C 2.066 176.679 174.600 0.021 0.000 0.996 62 S CA 1.171 59.366 58.200 -0.008 0.000 0.927 62 S CB -0.009 63.173 63.200 -0.030 0.000 0.774 62 S HN 0.132 nan 8.310 nan 0.000 0.524 63 S N 1.362 117.092 115.700 0.051 0.000 2.575 63 S HA 0.112 4.581 4.470 -0.002 0.000 0.215 63 S C 1.321 175.949 174.600 0.047 0.000 0.966 63 S CA 0.667 58.894 58.200 0.045 0.000 0.911 63 S CB 0.235 63.466 63.200 0.051 0.000 0.780 63 S HN 0.899 nan 8.310 nan 0.000 0.514 64 T N -1.426 113.178 114.554 0.084 0.000 3.170 64 T HA 0.266 4.615 4.350 -0.002 0.000 0.288 64 T C 0.239 174.924 174.700 -0.024 0.000 0.992 64 T CA -0.371 61.754 62.100 0.042 0.000 0.909 64 T CB -0.235 68.721 68.868 0.147 0.000 1.133 64 T HN 0.116 nan 8.240 nan 0.000 0.530 65 N N 1.692 120.389 118.700 -0.005 0.000 2.746 65 N HA -0.172 4.567 4.740 -0.002 0.000 0.250 65 N C 0.269 175.792 175.510 0.022 0.000 1.055 65 N CA 1.003 54.041 53.050 -0.020 0.000 0.699 65 N CB -1.340 37.094 38.487 -0.088 0.000 0.919 65 N HN 0.838 nan 8.380 nan 0.000 0.548 66 Q N -1.872 117.989 119.800 0.103 0.000 2.143 66 Q HA 0.464 4.802 4.340 -0.002 0.000 0.242 66 Q C 0.092 176.159 176.000 0.110 0.000 0.790 66 Q CA 0.556 56.490 55.803 0.217 0.000 0.954 66 Q CB 1.138 30.013 28.738 0.229 0.000 1.155 66 Q HN 0.439 nan 8.270 nan 0.000 0.474 67 A N 0.838 123.673 122.820 0.024 0.000 2.569 67 A HA 0.619 4.938 4.320 -0.002 0.000 0.290 67 A C -2.464 175.063 177.584 -0.096 0.000 1.136 67 A CA -1.073 50.926 52.037 -0.064 0.000 0.710 67 A CB 0.893 19.817 19.000 -0.126 0.000 1.303 67 A HN -0.131 nan 8.150 nan 0.000 0.413 68 P HA 0.260 nan 4.420 nan 0.000 0.245 68 P C 0.679 177.846 177.300 -0.222 0.000 1.199 68 P CA 1.173 64.121 63.100 -0.254 0.000 0.807 68 P CB 0.767 32.168 31.700 -0.498 0.000 1.002 69 G N -0.002 108.663 108.800 -0.226 0.000 2.151 69 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.156 69 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.156 69 G C -0.175 174.770 174.900 0.075 0.000 1.017 69 G CA -0.108 44.969 45.100 -0.038 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 2.135 122.241 120.570 -0.773 0.000 2.707 74 I HA 0.491 4.660 4.170 -0.002 0.000 0.309 74 I C -0.406 175.200 176.117 -0.851 0.000 1.001 74 I CA -0.623 60.239 61.300 -0.729 0.000 1.129 74 I CB 1.109 38.623 38.000 -0.810 0.000 1.308 74 I HN 0.171 nan 8.210 nan 0.000 0.466 75 Y N 4.031 124.130 120.300 -0.335 0.000 2.457 75 Y HA 0.642 5.191 4.550 -0.002 0.000 0.333 75 Y C -0.505 175.375 175.900 -0.033 0.000 1.119 75 Y CA -0.702 57.300 58.100 -0.163 0.000 1.143 75 Y CB 1.219 39.641 38.460 -0.063 0.000 1.230 75 Y HN 0.201 nan 8.280 nan 0.000 0.469 76 L N 3.263 124.584 121.223 0.163 0.000 2.294 76 L HA 0.471 4.809 4.340 -0.002 0.000 0.283 76 L C -0.643 176.401 176.870 0.290 0.000 1.015 76 L CA -0.605 54.361 54.840 0.210 0.000 0.831 76 L CB 1.146 43.318 42.059 0.189 0.000 1.217 76 L HN 0.461 nan 8.230 nan 0.000 0.420 77 K N 4.808 125.369 120.400 0.269 0.000 2.281 77 K HA 0.369 4.688 4.320 -0.002 0.000 0.272 77 K C -2.412 174.293 176.600 0.174 0.000 1.048 77 K CA -1.764 54.634 56.287 0.185 0.000 0.898 77 K CB 1.181 33.717 32.500 0.060 0.000 1.128 77 K HN 0.156 nan 8.250 nan 0.000 0.460 78 P HA -0.113 nan 4.420 nan 0.000 0.264 78 P C -0.061 177.283 177.300 0.074 0.000 1.183 78 P CA 0.121 63.253 63.100 0.053 0.000 0.763 78 P CB 0.881 32.582 31.700 0.001 0.000 0.807 79 V N 1.863 121.827 119.914 0.083 0.000 3.251 79 V HA 0.447 4.566 4.120 -0.002 0.000 0.239 79 V C 0.434 176.585 176.094 0.095 0.000 1.332 79 V CA 1.197 63.563 62.300 0.109 0.000 1.224 79 V CB 0.507 32.418 31.823 0.147 0.000 1.004 79 V HN 0.680 nan 8.190 nan 0.000 0.464 80 A N -0.048 122.824 122.820 0.086 0.000 2.606 80 A HA 0.827 5.146 4.320 -0.002 0.000 0.293 80 A C -1.788 175.783 177.584 -0.022 0.000 1.082 80 A CA -0.403 51.626 52.037 -0.013 0.000 0.685 80 A CB 1.708 20.717 19.000 0.014 0.000 1.284 80 A HN 0.622 nan 8.150 nan 0.000 0.408 81 Y N -1.408 118.605 120.300 -0.478 0.000 2.571 81 Y HA 0.859 5.407 4.550 -0.003 0.000 0.341 81 Y C -1.672 173.863 175.900 -0.608 0.000 1.076 81 Y CA -1.580 56.318 58.100 -0.336 0.000 1.029 81 Y CB 0.846 39.212 38.460 -0.156 0.000 1.308 81 Y HN 0.709 nan 8.280 nan 0.000 0.461 82 Y N 0.202 120.525 120.300 0.038 0.000 2.625 82 Y HA 0.645 5.193 4.550 -0.003 0.000 0.338 82 Y C -2.755 173.232 175.900 0.146 0.000 1.123 82 Y CA -3.002 55.095 58.100 -0.005 0.000 1.046 82 Y CB 1.944 40.465 38.460 0.102 0.000 1.299 82 Y HN 0.384 nan 8.280 nan 0.000 0.464 83 P HA -0.035 nan 4.420 nan 0.000 0.268 83 P C -0.667 176.879 177.300 0.411 0.000 1.204 83 P CA 0.149 63.402 63.100 0.255 0.000 0.768 83 P CB 0.539 32.218 31.700 -0.036 0.000 0.842 84 D N 4.896 125.527 120.400 0.384 0.000 2.338 84 D HA 0.055 4.694 4.640 -0.002 0.000 0.255 84 D C -1.493 174.842 176.300 0.057 0.000 1.237 84 D CA -1.875 52.313 54.000 0.313 0.000 0.883 84 D CB 0.711 41.696 40.800 0.308 0.000 1.087 84 D HN 0.157 nan 8.370 nan 0.000 0.485 85 P HA -0.044 nan 4.420 nan 0.000 0.223 85 P C 0.869 177.618 177.300 -0.918 0.000 1.151 85 P CA 0.777 63.291 63.100 -0.976 0.000 0.787 85 P CB 0.093 30.986 31.700 -1.345 0.000 0.788 86 F N -0.366 119.454 119.950 -0.217 0.000 2.164 86 F HA 0.152 4.678 4.527 -0.002 0.000 0.287 86 F C 2.473 178.222 175.800 -0.086 0.000 1.086 86 F CA 0.784 58.702 58.000 -0.137 0.000 1.249 86 F CB -0.942 38.027 39.000 -0.051 0.000 1.059 86 F HN -0.324 nan 8.300 nan 0.000 0.490 87 R N 0.452 121.057 120.500 0.176 0.000 2.189 87 R HA 0.057 4.396 4.340 -0.002 0.000 0.218 87 R C 0.604 176.939 176.300 0.058 0.000 1.074 87 R CA 0.201 56.373 56.100 0.118 0.000 0.991 87 R CB -0.187 30.207 30.300 0.157 0.000 0.883 87 R HN 0.272 nan 8.270 nan 0.000 0.457 88 R N -1.519 118.986 120.500 0.008 0.000 3.596 88 R HA -0.291 4.048 4.340 -0.002 0.000 0.573 88 R C 0.866 177.243 176.300 0.127 0.000 0.241 88 R CA 1.014 57.132 56.100 0.029 0.000 1.773 88 R CB -1.504 28.739 30.300 -0.095 0.000 0.930 88 R HN 0.488 nan 8.270 nan 0.000 0.597 89 G N -0.104 108.781 108.800 0.143 0.000 2.564 89 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.273 89 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.273 89 G C -0.123 174.855 174.900 0.130 0.000 1.242 89 G CA 0.646 45.816 45.100 0.116 0.000 0.951 89 G HN 0.711 nan 8.290 nan 0.000 0.564 90 D N 1.897 122.355 120.400 0.097 0.000 2.325 90 D HA 0.118 4.757 4.640 -0.002 0.000 0.234 90 D C 0.922 177.290 176.300 0.113 0.000 1.122 90 D CA -0.022 54.033 54.000 0.093 0.000 0.850 90 D CB -0.285 40.553 40.800 0.064 0.000 0.921 90 D HN 0.297 nan 8.370 nan 0.000 0.513 91 N N 1.194 119.974 118.700 0.133 0.000 2.503 91 N HA 0.218 4.957 4.740 -0.002 0.000 0.267 91 N C 0.289 175.920 175.510 0.202 0.000 1.214 91 N CA -0.014 53.127 53.050 0.151 0.000 0.959 91 N CB 1.888 40.463 38.487 0.148 0.000 1.142 91 N HN 0.190 nan 8.380 nan 0.000 0.455 92 I N -1.599 119.100 120.570 0.216 0.000 2.894 92 I HA 0.433 4.602 4.170 -0.002 0.000 0.302 92 I C -1.432 174.858 176.117 0.288 0.000 1.188 92 I CA -0.789 60.673 61.300 0.270 0.000 1.014 92 I CB 2.095 40.255 38.000 0.267 0.000 1.242 92 I HN 0.027 nan 8.210 nan 0.000 0.430 93 V N 5.947 126.070 119.914 0.349 0.000 2.435 93 V HA 0.445 4.564 4.120 -0.002 0.000 0.290 93 V C -0.128 176.115 176.094 0.248 0.000 1.030 93 V CA -0.578 61.906 62.300 0.307 0.000 0.881 93 V CB 1.577 33.643 31.823 0.405 0.000 0.983 93 V HN 0.523 nan 8.190 nan 0.000 0.445 94 V N 5.941 125.897 119.914 0.070 0.000 2.350 94 V HA 0.338 4.457 4.120 -0.002 0.000 0.285 94 V C -0.271 175.784 176.094 -0.066 0.000 1.014 94 V CA -0.582 61.674 62.300 -0.073 0.000 0.831 94 V CB 1.546 33.043 31.823 -0.544 0.000 1.000 94 V HN 0.679 nan 8.190 nan 0.000 0.433 95 L N 5.852 127.116 121.223 0.067 0.000 2.369 95 L HA 0.683 5.022 4.340 -0.002 0.000 0.279 95 L C 0.410 177.329 176.870 0.081 0.000 1.108 95 L CA 0.353 55.246 54.840 0.088 0.000 0.852 95 L CB 0.434 42.609 42.059 0.192 0.000 1.169 95 L HN 0.739 nan 8.230 nan 0.000 0.452 96 A N 4.821 127.712 122.820 0.119 0.000 2.350 96 A HA 0.902 5.221 4.320 -0.002 0.000 0.324 96 A C -0.392 177.304 177.584 0.186 0.000 1.118 96 A CA -0.215 51.923 52.037 0.167 0.000 0.783 96 A CB 1.112 20.263 19.000 0.251 0.000 1.236 96 A HN 1.019 nan 8.150 nan 0.000 0.457 97 A N 0.553 123.491 122.820 0.197 0.000 2.304 97 A HA 0.546 4.864 4.320 -0.002 0.000 0.301 97 A C -0.126 177.564 177.584 0.177 0.000 1.132 97 A CA -0.319 51.814 52.037 0.160 0.000 0.819 97 A CB 0.148 19.276 19.000 0.212 0.000 1.094 97 A HN 0.977 nan 8.150 nan 0.000 0.492 98 C N 1.727 121.036 119.300 0.015 0.000 2.325 98 C HA 0.539 4.998 4.460 -0.002 0.000 0.347 98 C C -0.560 174.318 174.990 -0.186 0.000 1.263 98 C CA -0.214 58.816 59.018 0.020 0.000 1.806 98 C CB -1.977 25.807 27.740 0.073 0.000 2.405 98 C HN 0.671 nan 8.230 nan 0.000 0.537 99 Y N 2.684 122.994 120.300 0.016 0.000 2.364 99 Y HA 0.341 4.890 4.550 -0.002 0.000 0.340 99 Y C 0.817 176.718 175.900 0.002 0.000 0.975 99 Y CA -0.639 57.453 58.100 -0.013 0.000 1.089 99 Y CB 0.952 39.386 38.460 -0.043 0.000 1.192 99 Y HN 0.629 nan 8.280 nan 0.000 0.454 100 N N 2.264 121.012 118.700 0.080 0.000 2.288 100 N HA -0.071 4.668 4.740 -0.002 0.000 0.237 100 N C 0.782 176.325 175.510 0.055 0.000 1.311 100 N CA 0.095 53.176 53.050 0.052 0.000 0.909 100 N CB 0.459 38.947 38.487 0.002 0.000 1.167 100 N HN 0.745 nan 8.380 nan 0.000 0.476 101 N N 0.618 119.344 118.700 0.044 0.000 2.520 101 N HA -0.131 4.608 4.740 -0.002 0.000 0.185 101 N C -0.043 175.411 175.510 -0.093 0.000 1.068 101 N CA 0.699 53.711 53.050 -0.063 0.000 0.911 101 N CB -0.168 38.335 38.487 0.027 0.000 0.961 101 N HN 0.414 nan 8.380 nan 0.000 0.446 102 D N 0.742 121.115 120.400 -0.044 0.000 2.178 102 D HA -0.029 4.610 4.640 -0.002 0.000 0.201 102 D C 1.656 177.922 176.300 -0.056 0.000 0.980 102 D CA 1.804 55.779 54.000 -0.041 0.000 0.842 102 D CB -0.400 40.389 40.800 -0.019 0.000 0.948 102 D HN 0.532 nan 8.370 nan 0.000 0.472 103 G N -0.117 108.654 108.800 -0.049 0.000 2.213 103 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.226 103 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.226 103 G C 0.558 175.497 174.900 0.065 0.000 0.992 103 G CA 0.396 45.468 45.100 -0.047 0.000 0.632 103 G HN 0.508 nan 8.290 nan 0.000 0.511 104 T N 0.604 115.189 114.554 0.053 0.000 2.918 104 T HA 0.543 4.892 4.350 -0.002 0.000 0.302 104 T C -2.574 172.148 174.700 0.036 0.000 1.045 104 T CA -1.294 60.834 62.100 0.046 0.000 1.114 104 T CB 1.819 70.688 68.868 0.001 0.000 0.965 104 T HN 0.095 nan 8.240 nan 0.000 0.540 105 P HA 0.185 nan 4.420 nan 0.000 0.271 105 P C 0.173 177.337 177.300 -0.228 0.000 1.233 105 P CA -0.322 62.518 63.100 -0.433 0.000 0.764 105 P CB 0.177 31.654 31.700 -0.371 0.000 0.825 106 N N 3.113 121.678 118.700 -0.225 0.000 2.226 106 N HA -0.146 4.593 4.740 -0.002 0.000 0.232 106 N C 1.253 176.693 175.510 -0.117 0.000 1.255 106 N CA 0.622 53.610 53.050 -0.103 0.000 0.855 106 N CB 0.474 38.947 38.487 -0.024 0.000 1.095 106 N HN 0.214 nan 8.380 nan 0.000 0.444 107 K N 0.915 121.221 120.400 -0.157 0.000 2.097 107 K HA -0.235 4.084 4.320 -0.002 0.000 0.214 107 K C 0.819 177.144 176.600 -0.459 0.000 1.052 107 K CA 1.830 57.883 56.287 -0.389 0.000 0.932 107 K CB -0.327 31.709 32.500 -0.773 0.000 0.716 107 K HN 0.555 nan 8.250 nan 0.000 0.455 108 F N 0.181 120.049 119.950 -0.137 0.000 2.641 108 F HA 0.126 4.652 4.527 -0.002 0.000 0.302 108 F C 0.565 176.043 175.800 -0.537 0.000 1.098 108 F CA -0.642 57.147 58.000 -0.352 0.000 1.318 108 F CB 0.002 38.872 39.000 -0.217 0.000 1.035 108 F HN -0.084 nan 8.300 nan 0.000 0.551 109 N N 0.861 119.419 118.700 -0.237 0.000 2.469 109 N HA 0.020 4.759 4.740 -0.002 0.000 0.239 109 N C 0.196 175.656 175.510 -0.084 0.000 1.053 109 N CA 0.202 53.111 53.050 -0.235 0.000 0.937 109 N CB 0.093 38.397 38.487 -0.306 0.000 1.163 109 N HN 0.154 nan 8.380 nan 0.000 0.509 110 H N 2.137 121.207 119.070 0.001 0.000 2.672 110 H HA 0.167 4.722 4.556 -0.002 0.000 0.277 110 H C 1.437 176.724 175.328 -0.069 0.000 1.074 110 H CA -0.119 55.956 56.048 0.045 0.000 1.173 110 H CB 0.477 30.349 29.762 0.183 0.000 1.558 110 H HN 0.564 nan 8.280 nan 0.000 0.539 111 R N 0.229 120.562 120.500 -0.278 0.000 2.090 111 R HA -0.132 4.207 4.340 -0.002 0.000 0.228 111 R C 1.851 178.078 176.300 -0.121 0.000 1.110 111 R CA 1.166 56.889 56.100 -0.629 0.000 0.973 111 R CB 0.024 29.794 30.300 -0.885 0.000 0.869 111 R HN 0.257 nan 8.270 nan 0.000 0.440 112 H N 0.442 119.458 119.070 -0.090 0.000 2.293 112 H HA -0.120 4.435 4.556 -0.002 0.000 0.300 112 H C 1.880 177.238 175.328 0.050 0.000 1.082 112 H CA 2.230 58.295 56.048 0.029 0.000 1.308 112 H CB -0.070 29.724 29.762 0.053 0.000 1.375 112 H HN 0.227 nan 8.280 nan 0.000 0.495 113 E N 0.280 120.510 120.200 0.049 0.000 2.049 113 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 113 E C 2.320 178.888 176.600 -0.053 0.000 1.007 113 E CA 1.653 58.048 56.400 -0.007 0.000 0.809 113 E CB -0.704 29.029 29.700 0.054 0.000 0.749 113 E HN 0.556 nan 8.360 nan 0.000 0.450 114 A N 0.750 123.571 122.820 0.001 0.000 1.908 114 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 114 A C 2.472 180.027 177.584 -0.048 0.000 1.181 114 A CA 2.482 54.489 52.037 -0.050 0.000 0.627 114 A CB -1.225 17.890 19.000 0.192 0.000 0.818 114 A HN 0.410 nan 8.150 nan 0.000 0.445 115 A N -0.102 122.788 122.820 0.116 0.000 1.903 115 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 115 A C 2.089 179.717 177.584 0.073 0.000 1.191 115 A CA 2.179 54.334 52.037 0.196 0.000 0.638 115 A CB -0.583 18.465 19.000 0.080 0.000 0.823 115 A HN 0.594 nan 8.150 nan 0.000 0.451 116 K N -0.704 119.648 120.400 -0.080 0.000 2.034 116 K HA -0.173 4.146 4.320 -0.002 0.000 0.214 116 K C 1.920 178.505 176.600 -0.025 0.000 1.051 116 K CA 1.766 58.008 56.287 -0.076 0.000 0.931 116 K CB -0.492 31.942 32.500 -0.111 0.000 0.715 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 L N -0.207 120.969 121.223 -0.077 0.000 2.012 117 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 117 L C 2.318 179.228 176.870 0.066 0.000 1.073 117 L CA 1.295 56.109 54.840 -0.043 0.000 0.748 117 L CB -0.391 41.556 42.059 -0.186 0.000 0.891 117 L HN 0.088 nan 8.230 nan 0.000 0.431 118 F N -0.284 119.780 119.950 0.190 0.000 2.171 118 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 118 F C 2.512 178.401 175.800 0.149 0.000 1.090 118 F CA 1.033 59.155 58.000 0.202 0.000 1.293 118 F CB -1.186 37.936 39.000 0.203 0.000 1.013 118 F HN 0.037 nan 8.300 nan 0.000 0.486 119 A N -0.019 122.955 122.820 0.256 0.000 1.898 119 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 119 A C 2.465 180.096 177.584 0.079 0.000 1.181 119 A CA 1.570 53.696 52.037 0.148 0.000 0.620 119 A CB -1.274 17.782 19.000 0.094 0.000 0.819 119 A HN 0.282 nan 8.150 nan 0.000 0.442 120 A N -0.780 122.051 122.820 0.019 0.000 1.865 120 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 120 A C 1.727 179.196 177.584 -0.193 0.000 1.191 120 A CA 1.487 53.440 52.037 -0.139 0.000 0.623 120 A CB -0.857 17.984 19.000 -0.265 0.000 0.826 120 A HN 0.662 nan 8.150 nan 0.000 0.444 121 H N -0.579 118.546 119.070 0.093 0.000 2.568 121 H HA 0.180 4.734 4.556 -0.002 0.000 0.302 121 H C 1.075 176.472 175.328 0.116 0.000 1.065 121 H CA 0.178 56.284 56.048 0.097 0.000 1.140 121 H CB 0.063 29.889 29.762 0.107 0.000 1.474 121 H HN 0.565 nan 8.280 nan 0.000 0.545 122 K N 0.552 121.056 120.400 0.174 0.000 2.107 122 K HA -0.200 4.119 4.320 -0.002 0.000 0.211 122 K C 1.274 177.944 176.600 0.116 0.000 1.049 122 K CA 1.869 58.244 56.287 0.147 0.000 0.927 122 K CB 0.180 32.741 32.500 0.100 0.000 0.714 122 K HN 0.252 nan 8.250 nan 0.000 0.452 123 D N 0.427 120.881 120.400 0.091 0.000 2.144 123 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 123 D C 1.671 177.994 176.300 0.039 0.000 0.984 123 D CA 1.161 55.194 54.000 0.055 0.000 0.834 123 D CB -0.081 40.743 40.800 0.040 0.000 0.955 123 D HN 0.263 nan 8.370 nan 0.000 0.465 124 E N 0.408 120.650 120.200 0.070 0.000 2.274 124 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 124 E C -0.266 176.314 176.600 -0.034 0.000 0.996 124 E CA 0.221 56.630 56.400 0.015 0.000 0.840 124 E CB 0.041 29.770 29.700 0.048 0.000 0.772 124 E HN 0.254 nan 8.360 nan 0.000 0.491 125 E N 0.312 120.529 120.200 0.030 0.000 2.252 125 E HA -0.220 4.128 4.350 -0.002 0.000 0.199 125 E C -0.730 175.835 176.600 -0.058 0.000 1.352 125 E CA 0.123 56.537 56.400 0.023 0.000 0.682 125 E CB -1.813 27.851 29.700 -0.060 0.000 1.142 125 E HN 0.381 nan 8.360 nan 0.000 0.367 126 I N -0.551 120.033 120.570 0.023 0.000 2.648 126 I HA 0.137 4.306 4.170 -0.002 0.000 0.284 126 I C 0.636 176.725 176.117 -0.047 0.000 1.153 126 I CA 0.216 61.437 61.300 -0.131 0.000 1.426 126 I CB 0.208 38.107 38.000 -0.169 0.000 1.381 126 I HN 0.058 nan 8.210 nan 0.000 0.571 127 W N 5.647 126.646 121.300 -0.501 0.000 2.632 127 W HA 0.593 5.253 4.660 -0.001 0.000 0.328 127 W C -0.787 175.345 176.519 -0.645 0.000 1.044 127 W CA -1.028 56.055 57.345 -0.436 0.000 1.225 127 W CB 1.059 30.394 29.460 -0.207 0.000 1.396 127 W HN 0.181 nan 8.180 nan 0.000 0.499 128 F N 0.951 120.974 119.950 0.122 0.000 2.561 128 F HA 0.786 5.312 4.527 -0.002 0.000 0.321 128 F C 0.719 176.487 175.800 -0.052 0.000 1.065 128 F CA -1.495 56.517 58.000 0.019 0.000 0.934 128 F CB 2.116 41.122 39.000 0.010 0.000 1.215 128 F HN 0.320 nan 8.300 nan 0.000 0.471 129 G N 2.668 111.542 108.800 0.123 0.000 2.753 129 G HA2 0.608 4.567 3.960 -0.002 0.000 0.282 129 G HA3 0.608 4.567 3.960 -0.002 0.000 0.282 129 G C -1.622 173.276 174.900 -0.003 0.000 1.512 129 G CA -0.578 44.524 45.100 0.004 0.000 1.076 129 G HN 0.519 nan 8.290 nan 0.000 0.545 130 L N 1.477 122.679 121.223 -0.034 0.000 2.325 130 L HA 0.498 4.836 4.340 -0.002 0.000 0.279 130 L C -0.019 176.780 176.870 -0.118 0.000 1.054 130 L CA -0.741 54.050 54.840 -0.082 0.000 0.804 130 L CB 2.029 44.002 42.059 -0.144 0.000 1.200 130 L HN 0.506 nan 8.230 nan 0.000 0.436 131 E N 2.550 122.680 120.200 -0.117 0.000 2.103 131 E HA 0.174 4.523 4.350 -0.002 0.000 0.254 131 E C -0.826 175.621 176.600 -0.255 0.000 0.940 131 E CA -0.530 55.769 56.400 -0.169 0.000 0.771 131 E CB 1.435 31.065 29.700 -0.117 0.000 1.153 131 E HN 0.313 nan 8.360 nan 0.000 0.428 132 Q N 3.090 122.623 119.800 -0.445 0.000 2.323 132 Q HA 0.072 4.411 4.340 -0.002 0.000 0.257 132 Q C -0.806 175.058 176.000 -0.226 0.000 1.022 132 Q CA 0.254 55.782 55.803 -0.457 0.000 0.919 132 Q CB 0.486 28.661 28.738 -0.938 0.000 1.220 132 Q HN 0.333 nan 8.270 nan 0.000 0.427 133 E N 3.534 123.701 120.200 -0.055 0.000 2.231 133 E HA 0.429 4.778 4.350 -0.002 0.000 0.277 133 E C -1.060 175.626 176.600 0.143 0.000 0.999 133 E CA -0.685 55.715 56.400 0.000 0.000 0.827 133 E CB 1.041 30.701 29.700 -0.068 0.000 1.101 133 E HN 0.654 nan 8.360 nan 0.000 0.393 134 Y N -1.974 118.286 120.300 -0.067 0.000 2.655 134 Y HA 0.640 5.189 4.550 -0.002 0.000 0.336 134 Y C -0.873 174.976 175.900 -0.086 0.000 1.154 134 Y CA -1.179 56.807 58.100 -0.189 0.000 1.055 134 Y CB 1.420 39.608 38.460 -0.453 0.000 1.295 134 Y HN 0.187 nan 8.280 nan 0.000 0.465 135 T N 2.758 117.306 114.554 -0.010 0.000 2.886 135 T HA 0.539 4.888 4.350 -0.002 0.000 0.292 135 T C -0.735 174.015 174.700 0.083 0.000 1.012 135 T CA -0.745 61.343 62.100 -0.020 0.000 0.982 135 T CB 1.369 70.254 68.868 0.029 0.000 1.018 135 T HN 0.614 nan 8.240 nan 0.000 0.451 136 L N 2.656 123.855 121.223 -0.041 0.000 2.375 136 L HA 0.658 4.997 4.340 -0.002 0.000 0.271 136 L C -0.887 175.875 176.870 -0.180 0.000 1.107 136 L CA -0.576 54.247 54.840 -0.029 0.000 0.806 136 L CB 0.583 42.613 42.059 -0.048 0.000 1.146 136 L HN 0.580 nan 8.230 nan 0.000 0.447 137 F N -0.479 119.427 119.950 -0.073 0.000 2.601 137 F HA 0.272 4.797 4.527 -0.002 0.000 0.309 137 F C 0.235 176.079 175.800 0.074 0.000 1.089 137 F CA -0.957 57.016 58.000 -0.046 0.000 0.940 137 F CB 1.683 40.621 39.000 -0.102 0.000 1.273 137 F HN 0.401 nan 8.300 nan 0.000 0.450 138 D N 1.330 121.877 120.400 0.244 0.000 2.383 138 D HA -0.013 4.626 4.640 -0.002 0.000 0.233 138 D C 1.226 177.596 176.300 0.116 0.000 1.233 138 D CA 0.371 54.501 54.000 0.217 0.000 0.881 138 D CB 0.530 41.450 40.800 0.201 0.000 1.212 138 D HN 0.366 nan 8.370 nan 0.000 0.467 139 M N 0.693 120.279 119.600 -0.024 0.000 2.460 139 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 139 M C 0.655 176.739 176.300 -0.361 0.000 1.071 139 M CA 1.170 56.318 55.300 -0.253 0.000 1.096 139 M CB -0.509 31.822 32.600 -0.449 0.000 1.408 139 M HN 0.421 nan 8.290 nan 0.000 0.463 140 Y N -0.210 120.114 120.300 0.040 0.000 2.524 140 Y HA 0.133 4.682 4.550 -0.002 0.000 0.266 140 Y C 0.287 176.203 175.900 0.027 0.000 1.180 140 Y CA -0.882 57.228 58.100 0.018 0.000 1.244 140 Y CB -0.178 38.282 38.460 0.002 0.000 1.125 140 Y HN 0.258 nan 8.280 nan 0.000 0.524 141 D N 0.643 121.136 120.400 0.154 0.000 2.870 141 D HA -0.177 4.462 4.640 -0.002 0.000 0.228 141 D C -1.075 175.386 176.300 0.269 0.000 1.147 141 D CA 1.046 55.136 54.000 0.150 0.000 0.757 141 D CB -0.761 40.050 40.800 0.018 0.000 1.091 141 D HN 0.380 nan 8.370 nan 0.000 0.429 142 D N -0.504 120.034 120.400 0.230 0.000 2.269 142 D HA 0.353 4.992 4.640 -0.002 0.000 0.244 142 D C 0.693 176.830 176.300 -0.271 0.000 0.992 142 D CA -0.645 53.374 54.000 0.031 0.000 0.894 142 D CB 1.785 42.558 40.800 -0.045 0.000 1.248 142 D HN -0.212 nan 8.370 nan 0.000 0.468 143 V N 1.836 121.269 119.914 -0.801 0.000 2.644 143 V HA -0.187 3.932 4.120 -0.002 0.000 0.305 143 V C 0.177 175.740 176.094 -0.886 0.000 1.053 143 V CA 0.314 61.729 62.300 -1.475 0.000 1.186 143 V CB -0.425 30.075 31.823 -2.204 0.000 0.895 143 V HN 0.447 nan 8.190 nan 0.000 0.490 144 Y N 4.374 124.188 120.300 -0.811 0.000 2.605 144 Y HA 0.413 4.962 4.550 -0.002 0.000 0.336 144 Y C 1.277 176.952 175.900 -0.374 0.000 1.111 144 Y CA 1.156 59.016 58.100 -0.401 0.000 1.422 144 Y CB 0.248 38.567 38.460 -0.234 0.000 1.193 144 Y HN 0.957 nan 8.280 nan 0.000 0.526 145 G N 3.555 111.882 108.800 -0.789 0.000 2.199 145 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.254 145 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.254 145 G C -0.244 174.437 174.900 -0.364 0.000 0.982 145 G CA -0.135 44.596 45.100 -0.614 0.000 0.632 145 G HN 0.599 nan 8.290 nan 0.000 0.529 146 W N 1.757 122.678 121.300 -0.632 0.000 2.190 146 W HA 0.554 5.213 4.660 -0.002 0.000 0.330 146 W C -1.540 174.785 176.519 -0.324 0.000 1.299 146 W CA -2.013 55.033 57.345 -0.497 0.000 1.215 146 W CB -0.447 28.698 29.460 -0.526 0.000 1.147 146 W HN -0.020 nan 8.180 nan 0.000 0.563 147 P HA -0.145 nan 4.420 nan 0.000 0.264 147 P C -0.439 176.814 177.300 -0.078 0.000 1.156 147 P CA 0.631 63.687 63.100 -0.073 0.000 0.756 147 P CB 0.281 31.933 31.700 -0.079 0.000 0.764 148 K N 2.842 123.200 120.400 -0.070 0.000 2.382 148 K HA 0.281 4.600 4.320 -0.002 0.000 0.286 148 K C 1.339 177.890 176.600 -0.080 0.000 1.062 148 K CA 0.341 56.580 56.287 -0.080 0.000 1.000 148 K CB -0.544 31.913 32.500 -0.071 0.000 0.954 148 K HN 0.798 nan 8.250 nan 0.000 0.470 149 G N 2.287 111.026 108.800 -0.103 0.000 2.234 149 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 149 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 149 G C 0.481 175.302 174.900 -0.132 0.000 0.987 149 G CA 0.062 45.102 45.100 -0.099 0.000 0.625 149 G HN 0.851 nan 8.290 nan 0.000 0.532 150 G N -1.324 107.381 108.800 -0.157 0.000 3.234 150 G HA2 0.714 4.673 3.960 -0.002 0.000 0.159 150 G HA3 0.714 4.673 3.960 -0.002 0.000 0.159 150 G C -0.978 173.679 174.900 -0.404 0.000 1.175 150 G CA -0.729 44.271 45.100 -0.166 0.000 0.900 150 G HN 0.494 nan 8.290 nan 0.000 0.621 151 Y N 0.214 120.483 120.300 -0.051 0.000 2.562 151 Y HA 0.490 5.038 4.550 -0.002 0.000 0.345 151 Y C -1.940 173.769 175.900 -0.317 0.000 1.045 151 Y CA -1.517 56.447 58.100 -0.227 0.000 1.028 151 Y CB 2.204 40.644 38.460 -0.033 0.000 1.297 151 Y HN 0.360 nan 8.280 nan 0.000 0.463 152 P HA 0.234 nan 4.420 nan 0.000 0.275 152 P C -0.404 176.910 177.300 0.024 0.000 1.270 152 P CA -0.314 62.610 63.100 -0.294 0.000 0.791 152 P CB 0.492 31.798 31.700 -0.656 0.000 1.089 153 A N 0.556 123.468 122.820 0.154 0.000 2.455 153 A HA 0.324 4.642 4.320 -0.002 0.000 0.244 153 A C -1.980 175.765 177.584 0.268 0.000 1.099 153 A CA -0.633 51.508 52.037 0.173 0.000 0.786 153 A CB -1.903 17.174 19.000 0.128 0.000 1.051 153 A HN 0.432 nan 8.150 nan 0.000 0.508 154 P HA 0.212 nan 4.420 nan 0.000 0.274 154 P C -0.497 176.903 177.300 0.167 0.000 1.237 154 P CA -0.344 62.766 63.100 0.018 0.000 0.793 154 P CB 0.348 31.984 31.700 -0.108 0.000 0.977 155 Q N 0.036 119.905 119.800 0.115 0.000 2.479 155 Q HA 0.305 4.644 4.340 -0.002 0.000 0.267 155 Q C 1.079 177.131 176.000 0.087 0.000 1.071 155 Q CA 1.356 57.329 55.803 0.284 0.000 0.935 155 Q CB -0.088 28.754 28.738 0.172 0.000 1.295 155 Q HN 0.827 nan 8.270 nan 0.000 0.476 156 G N 1.109 109.948 108.800 0.066 0.000 4.025 156 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.195 156 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.195 156 G C -1.735 173.092 174.900 -0.122 0.000 1.546 156 G CA 0.046 45.116 45.100 -0.049 0.000 1.007 156 G HN 0.633 nan 8.290 nan 0.000 0.388 157 P HA 0.284 nan 4.420 nan 0.000 0.255 157 P C 0.501 177.550 177.300 -0.417 0.000 1.248 157 P CA 0.535 63.392 63.100 -0.404 0.000 0.807 157 P CB -0.052 31.330 31.700 -0.529 0.000 1.150 158 Y N -1.341 118.975 120.300 0.026 0.000 2.479 158 Y HA 0.098 4.646 4.550 -0.002 0.000 0.283 158 Y C 1.372 177.242 175.900 -0.049 0.000 1.109 158 Y CA -0.658 57.430 58.100 -0.020 0.000 1.239 158 Y CB -1.196 37.276 38.460 0.020 0.000 1.108 158 Y HN -0.159 nan 8.280 nan 0.000 0.548 159 Y N 1.035 121.354 120.300 0.032 0.000 2.729 159 Y HA 0.089 4.638 4.550 -0.001 0.000 0.331 159 Y C 0.782 176.650 175.900 -0.053 0.000 1.208 159 Y CA -0.715 57.367 58.100 -0.030 0.000 1.521 159 Y CB -0.050 38.404 38.460 -0.011 0.000 1.233 159 Y HN 0.351 nan 8.280 nan 0.000 0.539 160 C N 4.398 123.342 119.300 -0.593 0.000 4.274 160 C HA -0.198 4.261 4.460 -0.002 0.000 0.297 160 C C 1.292 176.160 174.990 -0.203 0.000 1.446 160 C CA 0.481 59.226 59.018 -0.454 0.000 2.016 160 C CB -2.437 24.956 27.740 -0.579 0.000 1.273 160 C HN 1.286 nan 8.230 nan 0.000 0.782 161 G N -0.442 108.260 108.800 -0.162 0.000 2.594 161 G HA2 0.468 4.427 3.960 -0.002 0.000 0.243 161 G HA3 0.468 4.427 3.960 -0.002 0.000 0.243 161 G C -0.458 174.405 174.900 -0.062 0.000 1.229 161 G CA 0.621 45.664 45.100 -0.095 0.000 0.843 161 G HN 1.640 nan 8.290 nan 0.000 0.578 162 V N 0.255 120.142 119.914 -0.045 0.000 2.817 162 V HA 0.870 4.989 4.120 -0.002 0.000 0.303 162 V C -0.096 175.982 176.094 -0.028 0.000 1.151 162 V CA 0.860 63.149 62.300 -0.019 0.000 0.929 162 V CB 1.345 33.166 31.823 -0.005 0.000 1.030 162 V HN 2.521 nan 8.190 nan 0.000 0.427 163 G N 3.817 112.604 108.800 -0.021 0.000 2.402 163 G HA2 0.510 4.468 3.960 -0.002 0.000 0.666 163 G HA3 0.510 4.468 3.960 -0.002 0.000 0.666 163 G C 0.450 175.325 174.900 -0.042 0.000 1.402 163 G CA -0.007 45.077 45.100 -0.028 0.000 0.920 163 G HN 2.097 nan 8.290 nan 0.000 0.651 164 A N 0.049 122.849 122.820 -0.033 0.000 1.903 164 A HA 0.176 4.495 4.320 -0.002 0.000 0.219 164 A C 2.630 180.157 177.584 -0.096 0.000 1.191 164 A CA 3.000 55.013 52.037 -0.040 0.000 0.638 164 A CB -0.732 18.260 19.000 -0.013 0.000 0.823 164 A HN 2.326 nan 8.150 nan 0.000 0.451 165 G N -1.677 107.072 108.800 -0.085 0.000 2.880 165 G HA2 0.068 4.027 3.960 -0.002 0.000 0.209 165 G HA3 0.068 4.027 3.960 -0.002 0.000 0.209 165 G C 1.284 176.085 174.900 -0.165 0.000 1.157 165 G CA 0.352 45.386 45.100 -0.111 0.000 0.779 165 G HN 0.433 nan 8.290 nan 0.000 0.539 166 K N -0.156 120.164 120.400 -0.133 0.000 2.400 166 K HA 0.259 4.578 4.320 -0.002 0.000 0.194 166 K C -0.169 176.403 176.600 -0.045 0.000 1.033 166 K CA 0.136 56.397 56.287 -0.042 0.000 1.021 166 K CB 1.021 33.472 32.500 -0.082 0.000 0.808 166 K HN 0.208 nan 8.250 nan 0.000 0.505 167 V N 0.536 120.288 119.914 -0.270 0.000 3.048 167 V HA 0.333 4.452 4.120 -0.002 0.000 0.303 167 V C -1.970 173.961 176.094 -0.272 0.000 1.214 167 V CA -0.986 61.194 62.300 -0.199 0.000 0.984 167 V CB 2.097 33.901 31.823 -0.031 0.000 1.054 167 V HN 0.040 nan 8.190 nan 0.000 0.430 168 Y N 2.734 123.207 120.300 0.289 0.000 2.350 168 Y HA 0.656 5.205 4.550 -0.002 0.000 0.338 168 Y C 0.580 176.763 175.900 0.471 0.000 0.961 168 Y CA -0.095 58.230 58.100 0.375 0.000 1.100 168 Y CB 2.015 40.678 38.460 0.339 0.000 1.179 168 Y HN 1.047 nan 8.280 nan 0.000 0.454 169 A N 2.203 125.288 122.820 0.441 0.000 2.869 169 A HA -0.277 4.042 4.320 -0.002 0.000 0.280 169 A C 1.873 179.399 177.584 -0.097 0.000 1.458 169 A CA 1.119 53.224 52.037 0.114 0.000 0.776 169 A CB -1.783 17.123 19.000 -0.157 0.000 1.028 169 A HN 0.953 nan 8.150 nan 0.000 0.547 170 R N 0.318 120.848 120.500 0.050 0.000 2.105 170 R HA -0.236 4.103 4.340 -0.002 0.000 0.239 170 R C 1.915 178.075 176.300 -0.232 0.000 1.135 170 R CA 2.176 58.208 56.100 -0.112 0.000 0.967 170 R CB -0.319 30.048 30.300 0.112 0.000 0.861 170 R HN 0.848 nan 8.270 nan 0.000 0.442 171 D N 0.339 120.653 120.400 -0.143 0.000 2.117 171 D HA -0.263 4.376 4.640 -0.002 0.000 0.197 171 D C 1.913 178.009 176.300 -0.341 0.000 0.987 171 D CA 1.000 54.929 54.000 -0.119 0.000 0.829 171 D CB -0.568 40.274 40.800 0.071 0.000 0.961 171 D HN 0.226 nan 8.370 nan 0.000 0.460 172 M N 0.174 119.304 119.600 -0.783 0.000 2.099 172 M HA -0.109 4.370 4.480 -0.002 0.000 0.262 172 M C 1.988 177.934 176.300 -0.590 0.000 1.067 172 M CA 0.868 55.458 55.300 -1.182 0.000 1.124 172 M CB -0.366 31.346 32.600 -1.480 0.000 1.353 172 M HN -0.071 nan 8.290 nan 0.000 0.410 173 I N 1.436 121.637 120.570 -0.614 0.000 2.194 173 I HA -0.290 3.879 4.170 -0.002 0.000 0.246 173 I C 2.432 178.390 176.117 -0.265 0.000 1.093 173 I CA 1.495 62.449 61.300 -0.576 0.000 1.355 173 I CB -0.809 36.456 38.000 -1.225 0.000 1.046 173 I HN 0.330 nan 8.210 nan 0.000 0.413 174 E N 0.160 120.227 120.200 -0.220 0.000 2.072 174 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 174 E C 2.354 178.937 176.600 -0.030 0.000 0.985 174 E CA 1.328 57.697 56.400 -0.051 0.000 0.801 174 E CB -0.423 29.247 29.700 -0.050 0.000 0.750 174 E HN 0.490 nan 8.360 nan 0.000 0.452 175 A N 1.634 124.415 122.820 -0.065 0.000 1.892 175 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 175 A C 2.150 179.700 177.584 -0.055 0.000 1.188 175 A CA 1.949 53.966 52.037 -0.033 0.000 0.631 175 A CB -0.975 18.065 19.000 0.066 0.000 0.822 175 A HN 0.395 nan 8.150 nan 0.000 0.447 176 H N -2.246 116.735 119.070 -0.148 0.000 2.293 176 H HA -0.213 4.342 4.556 -0.001 0.000 0.300 176 H C 1.990 177.252 175.328 -0.111 0.000 1.082 176 H CA 2.121 58.069 56.048 -0.168 0.000 1.308 176 H CB -0.506 29.107 29.762 -0.249 0.000 1.375 176 H HN 0.671 nan 8.280 nan 0.000 0.495 177 Y N 1.179 121.343 120.300 -0.226 0.000 2.040 177 Y HA -0.366 4.184 4.550 0.000 0.000 0.275 177 Y C 2.962 178.714 175.900 -0.248 0.000 1.171 177 Y CA 1.538 59.502 58.100 -0.227 0.000 1.123 177 Y CB -0.023 38.376 38.460 -0.101 0.000 0.963 177 Y HN 0.193 nan 8.280 nan 0.000 0.493 178 R N 0.287 120.739 120.500 -0.080 0.000 2.094 178 R HA -0.225 4.114 4.340 -0.002 0.000 0.239 178 R C 2.484 178.647 176.300 -0.230 0.000 1.137 178 R CA 1.598 57.588 56.100 -0.183 0.000 0.943 178 R CB -1.128 29.066 30.300 -0.178 0.000 0.850 178 R HN 0.505 nan 8.270 nan 0.000 0.433 179 A N -0.044 122.559 122.820 -0.362 0.000 1.873 179 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 179 A C 2.464 179.749 177.584 -0.499 0.000 1.193 179 A CA 1.927 53.591 52.037 -0.621 0.000 0.629 179 A CB -1.231 17.239 19.000 -0.883 0.000 0.826 179 A HN 0.515 nan 8.150 nan 0.000 0.447 180 C N -0.889 118.192 119.300 -0.365 0.000 2.413 180 C HA -0.082 4.377 4.460 -0.002 0.000 0.276 180 C C 2.677 177.644 174.990 -0.038 0.000 1.248 180 C CA 1.084 60.026 59.018 -0.127 0.000 1.742 180 C CB -1.614 25.990 27.740 -0.226 0.000 2.017 180 C HN 0.627 nan 8.230 nan 0.000 0.481 181 L N -0.736 120.464 121.223 -0.039 0.000 2.046 181 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 181 L C 2.505 179.369 176.870 -0.009 0.000 1.077 181 L CA 1.865 56.694 54.840 -0.018 0.000 0.747 181 L CB -0.844 41.175 42.059 -0.067 0.000 0.896 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 Y N 0.774 120.975 120.300 -0.165 0.000 2.165 182 Y HA -0.298 4.250 4.550 -0.005 0.000 0.286 182 Y C 2.421 178.267 175.900 -0.088 0.000 1.155 182 Y CA 1.492 59.501 58.100 -0.151 0.000 1.164 182 Y CB -0.133 38.188 38.460 -0.233 0.000 0.978 182 Y HN 0.116 nan 8.280 nan 0.000 0.513 183 A N -0.401 122.475 122.820 0.093 0.000 2.168 183 A HA 0.200 4.519 4.320 -0.002 0.000 0.215 183 A C 1.934 179.598 177.584 0.134 0.000 1.152 183 A CA 1.081 53.216 52.037 0.163 0.000 0.716 183 A CB -1.364 17.838 19.000 0.337 0.000 0.794 183 A HN 1.021 nan 8.150 nan 0.000 0.465 184 G N -1.362 107.464 108.800 0.044 0.000 2.136 184 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.242 184 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.242 184 G C 0.139 175.081 174.900 0.071 0.000 0.989 184 G CA 0.222 45.343 45.100 0.035 0.000 0.682 184 G HN 0.433 nan 8.290 nan 0.000 0.522 185 L N -0.302 120.955 121.223 0.057 0.000 2.483 185 L HA 0.262 4.601 4.340 -0.002 0.000 0.275 185 L C 1.219 178.104 176.870 0.025 0.000 1.220 185 L CA -0.027 54.827 54.840 0.023 0.000 0.833 185 L CB 0.436 42.476 42.059 -0.032 0.000 1.102 185 L HN 0.115 nan 8.230 nan 0.000 0.490 186 E N 2.453 122.663 120.200 0.017 0.000 2.261 186 E HA 0.160 4.509 4.350 -0.002 0.000 0.308 186 E C -0.287 176.329 176.600 0.026 0.000 1.400 186 E CA 0.023 56.425 56.400 0.004 0.000 1.542 186 E CB -0.282 29.398 29.700 -0.034 0.000 1.369 186 E HN 0.318 nan 8.360 nan 0.000 0.493 187 I N 1.375 121.977 120.570 0.054 0.000 2.363 187 I HA 0.021 4.190 4.170 -0.002 0.000 0.292 187 I C 1.153 177.328 176.117 0.096 0.000 1.075 187 I CA 0.229 61.576 61.300 0.078 0.000 1.333 187 I CB 0.661 38.695 38.000 0.058 0.000 1.415 187 I HN 0.307 nan 8.210 nan 0.000 0.502 188 S N 5.371 121.106 115.700 0.058 0.000 2.446 188 S HA 0.360 4.829 4.470 -0.002 0.000 0.225 188 S C 0.706 175.343 174.600 0.062 0.000 1.016 188 S CA 0.386 58.618 58.200 0.053 0.000 0.943 188 S CB 0.103 63.314 63.200 0.018 0.000 0.786 188 S HN 0.887 nan 8.310 nan 0.000 0.508 189 G N -0.191 108.598 108.800 -0.019 0.000 2.338 189 G HA2 0.518 4.476 3.960 -0.002 0.000 0.295 189 G HA3 0.518 4.476 3.960 -0.002 0.000 0.295 189 G C -2.047 172.746 174.900 -0.178 0.000 1.461 189 G CA -0.631 44.428 45.100 -0.069 0.000 0.817 189 G HN 0.399 nan 8.290 nan 0.000 0.556 190 I N 0.735 121.214 120.570 -0.152 0.000 2.994 190 I HA 0.694 4.863 4.170 -0.002 0.000 0.306 190 I C -1.347 174.817 176.117 0.078 0.000 1.195 190 I CA -1.002 60.268 61.300 -0.051 0.000 1.001 190 I CB 2.477 40.350 38.000 -0.212 0.000 1.244 190 I HN 0.896 nan 8.210 nan 0.000 0.437 191 N N 4.842 123.641 118.700 0.166 0.000 2.745 191 N HA 0.462 5.201 4.740 -0.002 0.000 0.256 191 N C -1.742 173.842 175.510 0.124 0.000 1.268 191 N CA -0.707 52.409 53.050 0.110 0.000 0.887 191 N CB 1.925 40.386 38.487 -0.043 0.000 1.575 191 N HN 0.596 nan 8.380 nan 0.000 0.496 192 A N 1.285 124.016 122.820 -0.149 0.000 2.409 192 A HA 0.331 4.650 4.320 -0.002 0.000 0.262 192 A C 0.427 177.757 177.584 -0.423 0.000 1.113 192 A CA -0.234 51.392 52.037 -0.685 0.000 0.790 192 A CB 0.329 18.749 19.000 -0.966 0.000 1.046 192 A HN 0.680 nan 8.150 nan 0.000 0.496 193 E N 1.196 121.175 120.200 -0.368 0.000 2.849 193 E HA 0.237 4.586 4.350 -0.002 0.000 0.257 193 E C 1.484 178.116 176.600 0.052 0.000 1.306 193 E CA -0.459 55.892 56.400 -0.082 0.000 1.058 193 E CB 0.750 30.396 29.700 -0.089 0.000 1.249 193 E HN 0.306 nan 8.360 nan 0.000 0.638 194 V N 0.527 120.539 119.914 0.164 0.000 2.323 194 V HA -0.112 4.006 4.120 -0.002 0.000 0.244 194 V C 1.595 177.837 176.094 0.248 0.000 1.041 194 V CA 1.173 63.605 62.300 0.220 0.000 1.025 194 V CB -0.211 31.696 31.823 0.139 0.000 0.656 194 V HN 0.556 nan 8.190 nan 0.000 0.451 195 M N 2.009 121.723 119.600 0.189 0.000 2.228 195 M HA 0.241 4.720 4.480 -0.002 0.000 0.351 195 M C -2.466 173.854 176.300 0.033 0.000 1.233 195 M CA -1.515 53.924 55.300 0.231 0.000 1.129 195 M CB 1.180 33.924 32.600 0.241 0.000 1.604 195 M HN -0.013 nan 8.290 nan 0.000 0.457 196 P HA 0.040 nan 4.420 nan 0.000 0.268 196 P C -0.421 176.938 177.300 0.100 0.000 1.204 196 P CA 0.467 63.421 63.100 -0.243 0.000 0.768 196 P CB 0.522 31.828 31.700 -0.658 0.000 0.842 197 S N -0.124 115.667 115.700 0.152 0.000 3.635 197 S HA -0.275 4.194 4.470 -0.002 0.000 0.328 197 S C 0.015 174.551 174.600 -0.106 0.000 1.135 197 S CA 0.743 58.996 58.200 0.087 0.000 0.942 197 S CB -2.618 60.576 63.200 -0.010 0.000 0.930 197 S HN 0.774 nan 8.310 nan 0.000 0.512 198 Q N -0.340 119.304 119.800 -0.259 0.000 2.340 198 Q HA 0.673 5.012 4.340 -0.002 0.000 0.268 198 Q C -1.219 174.479 176.000 -0.503 0.000 1.031 198 Q CA -0.823 54.808 55.803 -0.286 0.000 0.804 198 Q CB 1.052 29.689 28.738 -0.169 0.000 1.286 198 Q HN 0.487 nan 8.270 nan 0.000 0.448 199 W N 1.298 122.227 121.300 -0.620 0.000 2.967 199 W HA 0.537 5.197 4.660 -0.000 0.000 0.342 199 W C -0.559 175.597 176.519 -0.605 0.000 1.162 199 W CA -0.543 56.431 57.345 -0.619 0.000 1.085 199 W CB 1.595 30.637 29.460 -0.697 0.000 1.460 199 W HN 0.551 nan 8.180 nan 0.000 0.584 200 E N 1.093 121.325 120.200 0.052 0.000 2.314 200 E HA 0.501 4.850 4.350 -0.002 0.000 0.272 200 E C -1.787 174.983 176.600 0.283 0.000 0.884 200 E CA -0.784 55.670 56.400 0.089 0.000 0.753 200 E CB 1.852 31.542 29.700 -0.016 0.000 1.213 200 E HN 0.282 nan 8.360 nan 0.000 0.432 201 F N 0.587 120.661 119.950 0.207 0.000 2.576 201 F HA 0.600 5.127 4.527 -0.001 0.000 0.313 201 F C -1.188 174.627 175.800 0.025 0.000 1.078 201 F CA -0.880 57.164 58.000 0.073 0.000 0.921 201 F CB 1.296 40.351 39.000 0.090 0.000 1.232 201 F HN 0.203 nan 8.300 nan 0.000 0.459 202 Q N 2.065 121.922 119.800 0.095 0.000 2.312 202 Q HA 0.733 5.072 4.340 -0.002 0.000 0.263 202 Q C -1.357 174.704 176.000 0.102 0.000 0.995 202 Q CA -1.020 54.786 55.803 0.006 0.000 0.853 202 Q CB 2.744 31.473 28.738 -0.016 0.000 1.300 202 Q HN 0.657 nan 8.270 nan 0.000 0.448 203 V N 1.554 121.505 119.914 0.061 0.000 2.444 203 V HA 0.974 5.093 4.120 -0.002 0.000 0.294 203 V C 0.138 176.232 176.094 0.000 0.000 1.022 203 V CA -0.217 62.123 62.300 0.066 0.000 0.850 203 V CB 1.230 33.116 31.823 0.105 0.000 0.992 203 V HN 0.891 nan 8.190 nan 0.000 0.426 204 G N 5.785 114.572 108.800 -0.022 0.000 2.321 204 G HA2 0.488 4.447 3.960 -0.002 0.000 0.298 204 G HA3 0.488 4.447 3.960 -0.002 0.000 0.298 204 G C -3.604 171.234 174.900 -0.104 0.000 1.385 204 G CA -0.731 44.329 45.100 -0.067 0.000 0.856 204 G HN 0.498 nan 8.290 nan 0.000 0.584 205 P HA 0.660 nan 4.420 nan 0.000 0.286 205 P C -0.575 176.533 177.300 -0.320 0.000 1.261 205 P CA -0.504 62.451 63.100 -0.241 0.000 0.821 205 P CB 1.411 32.891 31.700 -0.367 0.000 1.013 206 C N 0.766 119.939 119.300 -0.212 0.000 2.667 206 C HA 0.628 5.087 4.460 -0.002 0.000 0.323 206 C C -0.015 174.872 174.990 -0.172 0.000 1.214 206 C CA -0.209 58.698 59.018 -0.185 0.000 1.721 206 C CB 1.776 29.488 27.740 -0.045 0.000 2.275 206 C HN 0.508 nan 8.230 nan 0.000 0.491 207 T N 1.595 116.059 114.554 -0.150 0.000 2.767 207 T HA 0.551 4.900 4.350 -0.002 0.000 0.284 207 T C 0.991 175.635 174.700 -0.093 0.000 0.973 207 T CA 0.753 62.823 62.100 -0.050 0.000 0.996 207 T CB 1.147 70.024 68.868 0.015 0.000 0.927 207 T HN 1.368 nan 8.240 nan 0.000 0.456 208 G N 3.493 112.181 108.800 -0.187 0.000 2.692 208 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.339 208 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.339 208 G C 1.085 175.379 174.900 -1.009 0.000 1.226 208 G CA 0.527 45.031 45.100 -0.993 0.000 0.979 208 G HN 0.618 nan 8.290 nan 0.000 0.549 209 I N 2.175 122.391 120.570 -0.589 0.000 2.493 209 I HA -0.049 4.120 4.170 -0.002 0.000 0.254 209 I C 2.371 178.535 176.117 0.080 0.000 1.160 209 I CA 2.039 63.303 61.300 -0.059 0.000 1.445 209 I CB -1.188 36.907 38.000 0.158 0.000 1.086 209 I HN 0.363 nan 8.210 nan 0.000 0.433 210 D N 0.151 120.556 120.400 0.008 0.000 2.123 210 D HA -0.249 4.389 4.640 -0.002 0.000 0.196 210 D C 2.045 178.381 176.300 0.060 0.000 0.992 210 D CA 1.115 55.149 54.000 0.057 0.000 0.833 210 D CB -0.123 40.682 40.800 0.010 0.000 0.954 210 D HN 0.147 nan 8.370 nan 0.000 0.455 211 M N 0.792 120.410 119.600 0.030 0.000 2.110 211 M HA -0.123 4.356 4.480 -0.002 0.000 0.257 211 M C 2.076 178.341 176.300 -0.059 0.000 1.071 211 M CA 2.223 57.525 55.300 0.005 0.000 1.096 211 M CB -1.087 31.535 32.600 0.036 0.000 1.300 211 M HN 0.042 nan 8.290 nan 0.000 0.411 212 G N -0.605 108.163 108.800 -0.052 0.000 2.491 212 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 212 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 212 G C 1.238 176.090 174.900 -0.081 0.000 1.180 212 G CA 1.353 46.285 45.100 -0.280 0.000 0.774 212 G HN 0.516 nan 8.290 nan 0.000 0.562 213 D N 0.407 120.956 120.400 0.248 0.000 2.106 213 D HA -0.115 4.524 4.640 -0.002 0.000 0.191 213 D C 2.724 179.136 176.300 0.187 0.000 0.997 213 D CA 1.217 55.411 54.000 0.323 0.000 0.834 213 D CB -0.404 40.592 40.800 0.327 0.000 0.956 213 D HN 0.431 nan 8.370 nan 0.000 0.448 214 Q N -0.458 119.403 119.800 0.103 0.000 2.079 214 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 214 Q C 2.267 178.240 176.000 -0.045 0.000 0.974 214 Q CA 0.495 56.301 55.803 0.006 0.000 0.840 214 Q CB -0.180 28.570 28.738 0.020 0.000 0.898 214 Q HN 0.202 nan 8.270 nan 0.000 0.430 215 L N -0.192 120.988 121.223 -0.072 0.000 2.017 215 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 215 L C 1.762 178.542 176.870 -0.150 0.000 1.073 215 L CA 1.786 56.551 54.840 -0.124 0.000 0.745 215 L CB -0.749 41.130 42.059 -0.300 0.000 0.894 215 L HN 0.248 nan 8.230 nan 0.000 0.432 216 W N -1.180 120.033 121.300 -0.145 0.000 2.338 216 W HA -0.277 4.381 4.660 -0.002 0.000 0.304 216 W C 2.540 178.985 176.519 -0.123 0.000 1.212 216 W CA 0.887 58.151 57.345 -0.135 0.000 1.264 216 W CB -0.236 29.146 29.460 -0.130 0.000 1.142 216 W HN 0.120 nan 8.180 nan 0.000 0.512 217 M N -0.190 119.422 119.600 0.020 0.000 2.086 217 M HA -0.137 4.342 4.480 -0.002 0.000 0.261 217 M C 2.302 178.350 176.300 -0.421 0.000 1.067 217 M CA 1.933 57.047 55.300 -0.309 0.000 1.116 217 M CB -1.814 30.407 32.600 -0.631 0.000 1.348 217 M HN 0.090 nan 8.290 nan 0.000 0.407 218 A N 0.049 122.736 122.820 -0.222 0.000 1.940 218 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 218 A C 2.282 179.923 177.584 0.094 0.000 1.176 218 A CA 1.805 53.790 52.037 -0.086 0.000 0.631 218 A CB -0.633 18.351 19.000 -0.027 0.000 0.814 218 A HN 0.486 nan 8.150 nan 0.000 0.446 219 R N -2.233 118.345 120.500 0.130 0.000 2.073 219 R HA -0.142 4.196 4.340 -0.002 0.000 0.234 219 R C 2.192 178.677 176.300 0.309 0.000 1.134 219 R CA 1.665 57.900 56.100 0.225 0.000 0.952 219 R CB -0.627 29.750 30.300 0.129 0.000 0.850 219 R HN 0.723 nan 8.270 nan 0.000 0.433 220 Y N 0.778 121.159 120.300 0.134 0.000 2.069 220 Y HA -0.329 4.219 4.550 -0.002 0.000 0.278 220 Y C 1.879 177.938 175.900 0.265 0.000 1.175 220 Y CA 1.668 59.837 58.100 0.115 0.000 1.134 220 Y CB -0.258 38.170 38.460 -0.053 0.000 0.965 220 Y HN -0.080 nan 8.280 nan 0.000 0.498 221 F N -0.409 119.621 119.950 0.134 0.000 2.126 221 F HA -0.228 4.299 4.527 0.001 0.000 0.299 221 F C 2.216 178.119 175.800 0.172 0.000 1.096 221 F CA 1.130 59.231 58.000 0.169 0.000 1.255 221 F CB -1.468 37.599 39.000 0.110 0.000 0.997 221 F HN 0.232 nan 8.300 nan 0.000 0.479 222 L N -0.165 121.213 121.223 0.258 0.000 1.961 222 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 222 L C 2.688 179.447 176.870 -0.185 0.000 1.072 222 L CA 2.028 56.744 54.840 -0.206 0.000 0.749 222 L CB -1.276 40.386 42.059 -0.663 0.000 0.889 222 L HN 0.138 nan 8.230 nan 0.000 0.432 223 H N -0.719 118.284 119.070 -0.111 0.000 2.321 223 H HA -0.218 4.336 4.556 -0.002 0.000 0.295 223 H C 2.409 177.619 175.328 -0.197 0.000 1.102 223 H CA 2.094 58.066 56.048 -0.127 0.000 1.266 223 H CB -0.047 29.666 29.762 -0.082 0.000 1.363 223 H HN 0.186 nan 8.280 nan 0.000 0.492 224 R N 1.077 121.468 120.500 -0.181 0.000 2.066 224 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 224 R C 2.486 178.557 176.300 -0.380 0.000 1.131 224 R CA 1.307 57.132 56.100 -0.458 0.000 0.955 224 R CB -1.112 28.612 30.300 -0.959 0.000 0.851 224 R HN 0.172 nan 8.270 nan 0.000 0.432 225 V N 0.595 120.450 119.914 -0.098 0.000 2.427 225 V HA -0.092 4.027 4.120 -0.002 0.000 0.248 225 V C 2.016 178.199 176.094 0.149 0.000 1.051 225 V CA 2.016 64.410 62.300 0.157 0.000 1.048 225 V CB -0.564 31.473 31.823 0.356 0.000 0.666 225 V HN 0.488 nan 8.190 nan 0.000 0.456 226 A N -0.847 121.986 122.820 0.022 0.000 1.972 226 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 226 A C 1.989 179.619 177.584 0.077 0.000 1.169 226 A CA 1.730 53.777 52.037 0.017 0.000 0.635 226 A CB -0.562 18.355 19.000 -0.139 0.000 0.810 226 A HN 0.691 nan 8.150 nan 0.000 0.446 227 E N -0.050 120.144 120.200 -0.010 0.000 2.114 227 E HA -0.257 4.092 4.350 -0.002 0.000 0.199 227 E C 1.723 178.309 176.600 -0.024 0.000 1.008 227 E CA 1.628 58.002 56.400 -0.042 0.000 0.810 227 E CB -0.235 29.396 29.700 -0.114 0.000 0.739 227 E HN 0.762 nan 8.360 nan 0.000 0.456 228 E N -0.693 119.502 120.200 -0.009 0.000 2.409 228 E HA -0.118 4.231 4.350 -0.002 0.000 0.198 228 E C 0.868 177.296 176.600 -0.288 0.000 1.024 228 E CA 0.531 56.845 56.400 -0.143 0.000 0.861 228 E CB 0.051 29.639 29.700 -0.186 0.000 0.788 228 E HN 0.300 nan 8.360 nan 0.000 0.521 229 F N -0.640 119.266 119.950 -0.073 0.000 2.661 229 F HA 0.292 4.818 4.527 -0.002 0.000 0.306 229 F C 1.351 177.123 175.800 -0.047 0.000 1.094 229 F CA -0.101 57.863 58.000 -0.060 0.000 1.254 229 F CB 1.167 40.104 39.000 -0.105 0.000 1.040 229 F HN -0.050 nan 8.300 nan 0.000 0.562 230 G N 2.010 110.860 108.800 0.083 0.000 2.283 230 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.280 230 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.280 230 G C 0.003 174.932 174.900 0.049 0.000 1.029 230 G CA 0.089 45.215 45.100 0.044 0.000 0.840 230 G HN 0.400 nan 8.290 nan 0.000 0.505 231 I N 0.077 120.650 120.570 0.005 0.000 2.354 231 I HA 0.305 4.473 4.170 -0.002 0.000 0.292 231 I C 0.612 176.700 176.117 -0.048 0.000 0.989 231 I CA -0.722 60.529 61.300 -0.081 0.000 1.188 231 I CB 1.381 39.206 38.000 -0.293 0.000 1.342 231 I HN -0.053 nan 8.210 nan 0.000 0.457 232 K N 6.318 126.721 120.400 0.005 0.000 2.218 232 K HA 0.540 4.859 4.320 -0.002 0.000 0.276 232 K C -0.729 175.867 176.600 -0.007 0.000 1.022 232 K CA -0.464 55.831 56.287 0.013 0.000 0.946 232 K CB 1.556 34.073 32.500 0.028 0.000 1.000 232 K HN 0.439 nan 8.250 nan 0.000 0.468 233 I N 1.215 121.733 120.570 -0.086 0.000 2.377 233 I HA 0.073 4.242 4.170 -0.002 0.000 0.293 233 I C -0.089 175.895 176.117 -0.222 0.000 0.987 233 I CA -0.135 61.023 61.300 -0.236 0.000 1.185 233 I CB 1.896 39.540 38.000 -0.593 0.000 1.341 233 I HN 0.442 nan 8.210 nan 0.000 0.455 234 S N 5.579 121.161 115.700 -0.196 0.000 2.530 234 S HA 0.463 4.932 4.470 -0.002 0.000 0.322 234 S C -0.013 174.488 174.600 -0.165 0.000 1.085 234 S CA -0.450 57.671 58.200 -0.131 0.000 1.096 234 S CB 0.357 63.498 63.200 -0.097 0.000 0.988 234 S HN 0.437 nan 8.310 nan 0.000 0.466 235 F N 2.972 122.977 119.950 0.092 0.000 2.660 235 F HA 0.266 4.792 4.527 -0.002 0.000 0.302 235 F C 1.421 177.270 175.800 0.081 0.000 1.103 235 F CA -0.404 57.644 58.000 0.080 0.000 1.340 235 F CB -0.084 38.940 39.000 0.039 0.000 1.048 235 F HN 0.642 nan 8.300 nan 0.000 0.551 236 H N 2.910 122.059 119.070 0.131 0.000 3.001 236 H HA 0.009 4.563 4.556 -0.002 0.000 0.334 236 H C -1.721 173.666 175.328 0.097 0.000 1.034 236 H CA -0.981 55.122 56.048 0.092 0.000 1.420 236 H CB 1.445 31.226 29.762 0.031 0.000 1.405 236 H HN -0.009 nan 8.280 nan 0.000 0.593 237 P HA -0.030 nan 4.420 nan 0.000 0.223 237 P C -0.203 177.216 177.300 0.197 0.000 1.151 237 P CA 1.170 64.294 63.100 0.040 0.000 0.787 237 P CB 0.406 32.069 31.700 -0.061 0.000 0.788 238 K N -0.943 119.741 120.400 0.473 0.000 2.950 238 K HA 0.260 4.579 4.320 -0.002 0.000 0.199 238 K C -2.394 174.375 176.600 0.283 0.000 1.144 238 K CA -1.795 54.709 56.287 0.361 0.000 0.983 238 K CB 0.233 32.906 32.500 0.288 0.000 1.187 238 K HN -0.196 nan 8.250 nan 0.000 0.595 239 P HA -0.084 nan 4.420 nan 0.000 0.219 239 P C -0.371 176.934 177.300 0.008 0.000 1.150 239 P CA 0.634 63.760 63.100 0.043 0.000 0.814 239 P CB 0.477 32.269 31.700 0.155 0.000 0.787 240 L N -0.084 121.175 121.223 0.060 0.000 2.356 240 L HA 0.303 4.641 4.340 -0.002 0.000 0.277 240 L C 0.200 177.209 176.870 0.232 0.000 0.996 240 L CA -1.012 53.885 54.840 0.094 0.000 0.822 240 L CB 2.078 44.127 42.059 -0.016 0.000 1.256 240 L HN -0.131 nan 8.230 nan 0.000 0.413 241 K N 2.507 123.032 120.400 0.209 0.000 2.319 241 K HA 0.556 4.875 4.320 -0.002 0.000 0.265 241 K C 0.477 177.246 176.600 0.283 0.000 1.000 241 K CA 0.231 56.643 56.287 0.209 0.000 0.943 241 K CB 0.910 33.502 32.500 0.153 0.000 0.950 241 K HN 0.830 nan 8.250 nan 0.000 0.485 242 G N 1.719 110.634 108.800 0.192 0.000 2.358 242 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.198 242 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.198 242 G C -0.518 174.411 174.900 0.048 0.000 1.220 242 G CA -0.259 44.911 45.100 0.116 0.000 1.187 242 G HN 0.553 nan 8.290 nan 0.000 0.544 243 D N 0.233 120.565 120.400 -0.112 0.000 2.350 243 D HA 0.179 4.818 4.640 -0.002 0.000 0.213 243 D C 0.568 176.798 176.300 -0.117 0.000 1.031 243 D CA -0.076 53.830 54.000 -0.156 0.000 0.861 243 D CB -0.023 40.620 40.800 -0.263 0.000 0.926 243 D HN 0.367 nan 8.370 nan 0.000 0.520 244 W N 2.174 123.522 121.300 0.081 0.000 2.295 244 W HA 0.056 4.715 4.660 -0.002 0.000 0.335 244 W C 1.000 177.574 176.519 0.091 0.000 1.351 244 W CA -0.788 56.626 57.345 0.114 0.000 1.273 244 W CB -0.021 29.553 29.460 0.190 0.000 1.214 244 W HN -0.226 nan 8.180 nan 0.000 0.563 245 N N 1.719 120.606 118.700 0.311 0.000 2.345 245 N HA 0.086 4.825 4.740 -0.002 0.000 0.243 245 N C 0.628 176.246 175.510 0.180 0.000 1.246 245 N CA 0.611 53.775 53.050 0.190 0.000 0.863 245 N CB 0.422 38.995 38.487 0.144 0.000 1.096 245 N HN 0.548 nan 8.380 nan 0.000 0.446 246 G N -0.737 108.148 108.800 0.142 0.000 2.535 246 G HA2 0.592 4.551 3.960 -0.002 0.000 0.282 246 G HA3 0.592 4.551 3.960 -0.002 0.000 0.282 246 G C -1.085 173.880 174.900 0.107 0.000 1.350 246 G CA -0.255 44.928 45.100 0.139 0.000 1.039 246 G HN 0.647 nan 8.290 nan 0.000 0.509 247 A N -0.927 121.955 122.820 0.104 0.000 2.335 247 A HA 0.802 5.121 4.320 -0.002 0.000 0.304 247 A C 0.199 177.824 177.584 0.068 0.000 1.118 247 A CA 0.104 52.184 52.037 0.071 0.000 0.757 247 A CB 1.361 20.411 19.000 0.084 0.000 1.188 247 A HN 1.391 nan 8.150 nan 0.000 0.460 248 G N -0.818 108.002 108.800 0.034 0.000 2.644 248 G HA2 0.498 4.456 3.960 -0.002 0.000 0.307 248 G HA3 0.498 4.456 3.960 -0.002 0.000 0.307 248 G C -0.671 174.228 174.900 -0.002 0.000 1.250 248 G CA -0.307 44.830 45.100 0.062 0.000 0.996 248 G HN 1.249 nan 8.290 nan 0.000 0.489 249 C N 1.193 120.509 119.300 0.026 0.000 3.414 249 C HA 0.429 4.888 4.460 -0.002 0.000 0.208 249 C C 0.357 175.365 174.990 0.031 0.000 1.422 249 C CA -0.739 58.249 59.018 -0.050 0.000 1.437 249 C CB -2.223 25.442 27.740 -0.125 0.000 1.850 249 C HN 0.773 nan 8.230 nan 0.000 0.481 250 H N 2.274 121.303 119.070 -0.068 0.000 3.243 250 H HA 0.091 4.646 4.556 -0.002 0.000 0.267 250 H C 0.890 176.188 175.328 -0.049 0.000 0.875 250 H CA 0.492 56.520 56.048 -0.034 0.000 1.413 250 H CB 0.627 30.394 29.762 0.008 0.000 1.459 250 H HN 0.778 nan 8.280 nan 0.000 0.536 251 A N 5.437 128.283 122.820 0.045 0.000 2.276 251 A HA 0.124 4.443 4.320 -0.002 0.000 0.300 251 A C 0.226 177.853 177.584 0.071 0.000 1.235 251 A CA -0.853 51.199 52.037 0.026 0.000 0.867 251 A CB 0.262 19.243 19.000 -0.032 0.000 1.137 251 A HN 0.722 nan 8.150 nan 0.000 0.527 252 N N 1.430 120.164 118.700 0.056 0.000 2.455 252 N HA 0.495 5.234 4.740 -0.002 0.000 0.280 252 N C -0.846 174.638 175.510 -0.045 0.000 1.055 252 N CA -0.034 53.014 53.050 -0.003 0.000 0.961 252 N CB 1.887 40.319 38.487 -0.092 0.000 1.121 252 N HN 0.339 nan 8.380 nan 0.000 0.476 253 V N 0.598 120.318 119.914 -0.324 0.000 2.876 253 V HA 0.684 4.803 4.120 -0.002 0.000 0.312 253 V C -0.233 175.657 176.094 -0.341 0.000 1.085 253 V CA -0.763 61.300 62.300 -0.394 0.000 0.945 253 V CB 1.903 33.380 31.823 -0.577 0.000 1.017 253 V HN 0.850 nan 8.190 nan 0.000 0.428 254 S N 1.411 117.014 115.700 -0.162 0.000 2.542 254 S HA 0.726 5.195 4.470 -0.002 0.000 0.276 254 S C -0.679 173.842 174.600 -0.132 0.000 1.148 254 S CA -0.231 57.948 58.200 -0.035 0.000 0.886 254 S CB 2.037 65.268 63.200 0.052 0.000 1.109 254 S HN 1.149 nan 8.310 nan 0.000 0.458 255 T N -0.219 114.282 114.554 -0.089 0.000 2.948 255 T HA 0.515 4.864 4.350 -0.002 0.000 0.285 255 T C 1.018 175.563 174.700 -0.257 0.000 1.019 255 T CA -0.867 61.130 62.100 -0.172 0.000 1.013 255 T CB 1.556 70.376 68.868 -0.080 0.000 1.117 255 T HN 0.787 nan 8.240 nan 0.000 0.533 256 K N 0.541 120.761 120.400 -0.300 0.000 2.074 256 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 256 K C 1.981 178.443 176.600 -0.230 0.000 1.048 256 K CA 2.109 58.209 56.287 -0.312 0.000 0.926 256 K CB -0.235 32.119 32.500 -0.243 0.000 0.713 256 K HN 0.796 nan 8.250 nan 0.000 0.444 257 E N 0.307 120.361 120.200 -0.242 0.000 2.058 257 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 257 E C 2.055 178.601 176.600 -0.089 0.000 0.997 257 E CA 1.698 57.915 56.400 -0.305 0.000 0.801 257 E CB -0.264 28.988 29.700 -0.748 0.000 0.746 257 E HN 0.385 nan 8.360 nan 0.000 0.450 258 M N 0.516 120.111 119.600 -0.008 0.000 2.279 258 M HA -0.079 4.400 4.480 -0.002 0.000 0.264 258 M C 2.116 178.504 176.300 0.148 0.000 1.062 258 M CA 1.329 56.716 55.300 0.145 0.000 1.099 258 M CB -0.197 32.505 32.600 0.170 0.000 1.394 258 M HN 0.023 nan 8.290 nan 0.000 0.426 259 R N -0.035 120.486 120.500 0.034 0.000 2.200 259 R HA 0.074 4.412 4.340 -0.002 0.000 0.208 259 R C 0.386 176.716 176.300 0.050 0.000 1.033 259 R CA 0.405 56.551 56.100 0.077 0.000 1.000 259 R CB 0.018 30.244 30.300 -0.124 0.000 0.906 259 R HN 0.490 nan 8.270 nan 0.000 0.462 260 Q N 0.860 120.623 119.800 -0.061 0.000 2.230 260 Q HA 0.251 4.590 4.340 -0.002 0.000 0.248 260 Q C -2.433 173.444 176.000 -0.204 0.000 0.915 260 Q CA -2.438 53.252 55.803 -0.188 0.000 0.900 260 Q CB 0.938 29.597 28.738 -0.132 0.000 1.229 260 Q HN -0.137 nan 8.270 nan 0.000 0.439 261 P HA -0.123 nan 4.420 nan 0.000 0.264 261 P C 0.267 177.566 177.300 -0.001 0.000 1.173 261 P CA 1.326 64.258 63.100 -0.279 0.000 0.761 261 P CB 0.265 31.818 31.700 -0.244 0.000 0.794 262 G N 1.774 110.634 108.800 0.100 0.000 2.147 262 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.244 262 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.244 262 G C 1.103 176.095 174.900 0.153 0.000 1.005 262 G CA 0.160 45.321 45.100 0.101 0.000 0.713 262 G HN 0.776 nan 8.290 nan 0.000 0.515 263 G N -0.275 108.659 108.800 0.222 0.000 2.394 263 G HA2 0.043 4.002 3.960 -0.002 0.000 0.215 263 G HA3 0.043 4.002 3.960 -0.002 0.000 0.215 263 G C 1.621 176.639 174.900 0.197 0.000 1.165 263 G CA 1.974 47.244 45.100 0.283 0.000 0.784 263 G HN 0.768 nan 8.290 nan 0.000 0.535 264 T N 0.674 115.302 114.554 0.123 0.000 2.969 264 T HA -0.096 4.253 4.350 -0.002 0.000 0.271 264 T C 2.014 176.712 174.700 -0.003 0.000 1.127 264 T CA 1.376 63.512 62.100 0.060 0.000 1.102 264 T CB -0.073 68.811 68.868 0.027 0.000 0.855 264 T HN 0.466 nan 8.240 nan 0.000 0.536 265 K N 0.632 120.991 120.400 -0.068 0.000 1.978 265 K HA -0.163 4.156 4.320 -0.002 0.000 0.214 265 K C 1.778 178.231 176.600 -0.245 0.000 1.049 265 K CA 1.634 57.774 56.287 -0.244 0.000 0.939 265 K CB -0.310 31.892 32.500 -0.497 0.000 0.721 265 K HN 0.372 nan 8.250 nan 0.000 0.441 266 Y N 0.945 121.261 120.300 0.025 0.000 2.352 266 Y HA -0.070 4.479 4.550 -0.002 0.000 0.292 266 Y C 2.145 178.064 175.900 0.032 0.000 1.136 266 Y CA 0.783 58.899 58.100 0.026 0.000 1.227 266 Y CB -0.238 38.243 38.460 0.036 0.000 0.991 266 Y HN 0.074 nan 8.280 nan 0.000 0.545 267 I N 0.222 120.900 120.570 0.180 0.000 2.127 267 I HA -0.315 3.854 4.170 -0.002 0.000 0.241 267 I C 2.171 178.269 176.117 -0.033 0.000 1.075 267 I CA 1.694 63.067 61.300 0.122 0.000 1.334 267 I CB -0.342 37.749 38.000 0.152 0.000 1.040 267 I HN 0.261 nan 8.210 nan 0.000 0.405 268 E N 0.260 120.441 120.200 -0.032 0.000 2.110 268 E HA -0.263 4.086 4.350 -0.002 0.000 0.193 268 E C 2.246 178.802 176.600 -0.073 0.000 0.988 268 E CA 1.097 57.458 56.400 -0.065 0.000 0.804 268 E CB -0.037 29.629 29.700 -0.057 0.000 0.745 268 E HN 0.512 nan 8.360 nan 0.000 0.458 269 Q N 0.052 119.822 119.800 -0.050 0.000 2.061 269 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 269 Q C 2.313 178.286 176.000 -0.045 0.000 0.984 269 Q CA 1.432 57.215 55.803 -0.034 0.000 0.846 269 Q CB -0.237 28.510 28.738 0.015 0.000 0.902 269 Q HN 0.259 nan 8.270 nan 0.000 0.421 270 A N 1.067 123.861 122.820 -0.044 0.000 1.877 270 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 270 A C 2.063 179.527 177.584 -0.200 0.000 1.186 270 A CA 1.273 53.260 52.037 -0.084 0.000 0.620 270 A CB -0.739 18.233 19.000 -0.047 0.000 0.822 270 A HN 0.322 nan 8.150 nan 0.000 0.443 271 I N -0.681 119.715 120.570 -0.290 0.000 2.264 271 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 271 I C 2.569 178.615 176.117 -0.118 0.000 1.111 271 I CA 1.806 62.970 61.300 -0.226 0.000 1.382 271 I CB -0.271 37.623 38.000 -0.176 0.000 1.060 271 I HN 0.524 nan 8.210 nan 0.000 0.418 272 E N 1.258 121.382 120.200 -0.126 0.000 2.072 272 E HA -0.202 4.147 4.350 -0.002 0.000 0.190 272 E C 2.149 178.635 176.600 -0.190 0.000 0.982 272 E CA 0.915 57.228 56.400 -0.145 0.000 0.803 272 E CB 0.168 29.807 29.700 -0.101 0.000 0.755 272 E HN 0.428 nan 8.360 nan 0.000 0.453 273 K N 0.465 120.780 120.400 -0.142 0.000 2.063 273 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 273 K C 2.307 178.780 176.600 -0.213 0.000 1.048 273 K CA 1.157 57.362 56.287 -0.137 0.000 0.928 273 K CB -0.297 32.161 32.500 -0.070 0.000 0.713 273 K HN 0.206 nan 8.250 nan 0.000 0.442 274 L N 1.728 122.820 121.223 -0.219 0.000 2.131 274 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 274 L C 2.756 179.285 176.870 -0.568 0.000 1.092 274 L CA 1.439 56.112 54.840 -0.278 0.000 0.759 274 L CB -0.589 41.449 42.059 -0.035 0.000 0.903 274 L HN 0.327 nan 8.230 nan 0.000 0.435 275 S N -0.836 114.357 115.700 -0.847 0.000 2.428 275 S HA -0.162 4.307 4.470 -0.002 0.000 0.230 275 S C 1.896 176.058 174.600 -0.729 0.000 1.014 275 S CA 0.738 58.045 58.200 -1.489 0.000 0.957 275 S CB -0.094 62.466 63.200 -1.066 0.000 0.784 275 S HN 0.256 nan 8.310 nan 0.000 0.499 276 K N 0.747 120.886 120.400 -0.435 0.000 2.305 276 K HA 0.259 4.578 4.320 -0.002 0.000 0.199 276 K C 1.603 178.076 176.600 -0.213 0.000 1.047 276 K CA 0.485 56.614 56.287 -0.262 0.000 0.976 276 K CB 0.078 32.469 32.500 -0.183 0.000 0.765 276 K HN 0.277 nan 8.250 nan 0.000 0.474 277 R N -0.874 119.466 120.500 -0.267 0.000 2.700 277 R HA 0.092 4.431 4.340 -0.002 0.000 0.377 277 R C 0.641 176.798 176.300 -0.239 0.000 1.130 277 R CA -0.034 55.933 56.100 -0.222 0.000 1.055 277 R CB 0.078 30.248 30.300 -0.216 0.000 1.387 277 R HN 0.231 nan 8.270 nan 0.000 0.580 278 H N 0.656 119.571 119.070 -0.258 0.000 2.352 278 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 278 H C 1.887 177.174 175.328 -0.068 0.000 1.097 278 H CA 2.326 58.314 56.048 -0.100 0.000 1.311 278 H CB 0.311 30.104 29.762 0.052 0.000 1.377 278 H HN 0.298 nan 8.280 nan 0.000 0.504 279 A N 0.347 123.131 122.820 -0.060 0.000 1.898 279 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 279 A C 2.243 179.740 177.584 -0.145 0.000 1.181 279 A CA 1.711 53.688 52.037 -0.100 0.000 0.620 279 A CB -0.370 18.618 19.000 -0.020 0.000 0.819 279 A HN 0.576 nan 8.150 nan 0.000 0.442 280 E N -0.604 119.531 120.200 -0.108 0.000 2.106 280 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 280 E C 1.865 178.401 176.600 -0.107 0.000 0.984 280 E CA 1.330 57.673 56.400 -0.094 0.000 0.806 280 E CB -0.363 29.317 29.700 -0.035 0.000 0.750 280 E HN 0.800 nan 8.360 nan 0.000 0.458 281 H N -0.116 118.743 119.070 -0.351 0.000 2.276 281 H HA -0.080 4.475 4.556 -0.002 0.000 0.301 281 H C 2.029 176.906 175.328 -0.751 0.000 1.073 281 H CA 1.035 56.717 56.048 -0.609 0.000 1.311 281 H CB 0.010 29.308 29.762 -0.773 0.000 1.379 281 H HN 0.092 nan 8.280 nan 0.000 0.494 282 I N 1.418 121.668 120.570 -0.533 0.000 2.181 282 I HA -0.339 3.830 4.170 -0.002 0.000 0.247 282 I C 2.447 178.493 176.117 -0.119 0.000 1.081 282 I CA 1.491 62.602 61.300 -0.316 0.000 1.340 282 I CB -0.802 37.006 38.000 -0.319 0.000 1.036 282 I HN 0.265 nan 8.210 nan 0.000 0.417 283 K N 0.537 120.844 120.400 -0.155 0.000 2.147 283 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 283 K C 1.778 178.327 176.600 -0.085 0.000 1.049 283 K CA 0.832 57.042 56.287 -0.128 0.000 0.936 283 K CB 0.189 32.553 32.500 -0.227 0.000 0.722 283 K HN 0.236 nan 8.250 nan 0.000 0.446 284 L N -1.003 120.177 121.223 -0.073 0.000 2.350 284 L HA -0.017 4.322 4.340 -0.002 0.000 0.209 284 L C 0.984 178.041 176.870 0.312 0.000 1.215 284 L CA 0.608 55.546 54.840 0.164 0.000 2.667 284 L CB -1.029 41.117 42.059 0.145 0.000 2.466 284 L HN 0.255 nan 8.230 nan 0.000 1.095 285 Y N 0.445 120.770 120.300 0.042 0.000 4.808 285 Y HA -0.278 4.271 4.550 -0.001 0.000 0.212 285 Y C 0.859 176.789 175.900 0.049 0.000 1.003 285 Y CA 0.374 58.496 58.100 0.036 0.000 1.871 285 Y CB -1.436 37.040 38.460 0.027 0.000 1.610 285 Y HN 0.703 nan 8.280 nan 0.000 0.556 286 G N -0.122 108.797 108.800 0.199 0.000 2.906 286 G HA2 0.125 4.083 3.960 -0.002 0.000 0.686 286 G HA3 0.125 4.083 3.960 -0.002 0.000 0.686 286 G C -0.355 174.608 174.900 0.105 0.000 1.170 286 G CA -0.585 44.587 45.100 0.120 0.000 0.775 286 G HN 0.811 nan 8.290 nan 0.000 0.630 287 S N 0.699 116.444 115.700 0.075 0.000 2.603 287 S HA 0.514 4.983 4.470 -0.002 0.000 0.268 287 S C 0.713 175.308 174.600 -0.007 0.000 1.317 287 S CA 0.411 58.645 58.200 0.056 0.000 1.012 287 S CB 1.209 64.447 63.200 0.063 0.000 0.926 287 S HN 2.013 nan 8.310 nan 0.000 0.539 288 D N -0.468 119.942 120.400 0.017 0.000 2.755 288 D HA -0.231 4.408 4.640 -0.002 0.000 0.228 288 D C 0.398 176.699 176.300 0.001 0.000 1.172 288 D CA 0.930 54.939 54.000 0.015 0.000 0.630 288 D CB -1.702 39.117 40.800 0.032 0.000 1.040 288 D HN 0.543 nan 8.370 nan 0.000 0.418 289 N N 0.817 119.536 118.700 0.031 0.000 2.381 289 N HA -0.127 4.612 4.740 -0.002 0.000 0.182 289 N C 1.076 176.631 175.510 0.075 0.000 1.025 289 N CA 1.386 54.470 53.050 0.056 0.000 0.888 289 N CB -0.061 38.479 38.487 0.089 0.000 0.965 289 N HN 0.557 nan 8.380 nan 0.000 0.438 290 D N -0.027 120.417 120.400 0.073 0.000 2.221 290 D HA -0.214 4.425 4.640 -0.002 0.000 0.204 290 D C 1.351 177.701 176.300 0.084 0.000 0.982 290 D CA 1.100 55.147 54.000 0.079 0.000 0.857 290 D CB -0.715 40.129 40.800 0.073 0.000 0.934 290 D HN 0.489 nan 8.370 nan 0.000 0.475 291 M N -1.114 118.542 119.600 0.094 0.000 2.581 291 M HA 0.282 4.761 4.480 -0.002 0.000 0.224 291 M C 0.839 177.207 176.300 0.114 0.000 1.171 291 M CA -0.082 55.285 55.300 0.112 0.000 0.993 291 M CB -0.095 32.595 32.600 0.149 0.000 1.685 291 M HN -0.088 nan 8.290 nan 0.000 0.479 302 M N 2.707 122.383 119.600 0.127 0.000 2.319 302 M HA 0.005 4.484 4.480 -0.002 0.000 0.265 302 M C 1.884 178.347 176.300 0.271 0.000 1.068 302 M CA 2.047 57.453 55.300 0.176 0.000 1.118 302 M CB -1.303 31.367 32.600 0.117 0.000 1.395 302 M HN 0.915 nan 8.290 nan 0.000 0.435 303 T N -2.963 111.703 114.554 0.187 0.000 3.000 303 T HA 0.405 4.754 4.350 -0.002 0.000 0.248 303 T C 0.798 175.527 174.700 0.047 0.000 1.034 303 T CA 0.100 62.299 62.100 0.165 0.000 1.060 303 T CB 0.021 68.942 68.868 0.088 0.000 0.983 303 T HN 0.201 nan 8.240 nan 0.000 0.482 304 A N 1.395 124.200 122.820 -0.025 0.000 2.331 304 A HA 0.655 4.974 4.320 -0.002 0.000 0.283 304 A C -0.939 176.447 177.584 -0.329 0.000 1.142 304 A CA -0.698 51.262 52.037 -0.127 0.000 0.812 304 A CB 0.081 19.046 19.000 -0.059 0.000 1.074 304 A HN 0.539 nan 8.150 nan 0.000 0.497 305 F N 3.007 122.661 119.950 -0.493 0.000 2.444 305 F HA 0.588 5.113 4.527 -0.002 0.000 0.342 305 F C 0.382 176.065 175.800 -0.194 0.000 1.121 305 F CA 0.177 57.907 58.000 -0.450 0.000 0.997 305 F CB 1.558 40.266 39.000 -0.486 0.000 1.130 305 F HN 0.700 nan 8.300 nan 0.000 0.454 306 S N 3.484 118.900 115.700 -0.474 0.000 2.618 306 S HA 0.889 5.358 4.470 -0.002 0.000 0.277 306 S C -1.042 173.337 174.600 -0.367 0.000 1.138 306 S CA -0.343 57.724 58.200 -0.222 0.000 0.844 306 S CB 1.658 64.779 63.200 -0.132 0.000 1.127 306 S HN 0.999 nan 8.310 nan 0.000 0.474 307 S N -0.267 115.359 115.700 -0.123 0.000 2.579 307 S HA 0.982 5.451 4.470 -0.002 0.000 0.272 307 S C -0.254 174.321 174.600 -0.043 0.000 1.141 307 S CA -0.399 57.743 58.200 -0.096 0.000 0.843 307 S CB 1.124 64.319 63.200 -0.009 0.000 1.122 307 S HN 2.227 nan 8.310 nan 0.000 0.468 308 G N 0.179 108.957 108.800 -0.037 0.000 2.411 308 G HA2 0.479 4.438 3.960 -0.002 0.000 0.295 308 G HA3 0.479 4.438 3.960 -0.002 0.000 0.295 308 G C -1.396 173.492 174.900 -0.020 0.000 1.542 308 G CA -0.490 44.595 45.100 -0.025 0.000 0.814 308 G HN 1.043 nan 8.290 nan 0.000 0.557 309 V N 1.166 121.069 119.914 -0.018 0.000 2.843 309 V HA 0.417 4.536 4.120 -0.002 0.000 0.305 309 V C 1.533 177.618 176.094 -0.015 0.000 1.065 309 V CA 0.904 63.193 62.300 -0.018 0.000 1.116 309 V CB 1.091 32.901 31.823 -0.021 0.000 0.968 309 V HN 2.540 nan 8.190 nan 0.000 0.487 310 A N 3.830 126.643 122.820 -0.012 0.000 1.999 310 A HA -0.203 4.116 4.320 -0.002 0.000 0.261 310 A C 0.360 177.940 177.584 -0.006 0.000 1.316 310 A CA 0.995 53.029 52.037 -0.004 0.000 0.752 310 A CB -1.391 17.606 19.000 -0.005 0.000 1.166 310 A HN 0.847 nan 8.150 nan 0.000 0.311 311 N N -0.008 118.689 118.700 -0.005 0.000 2.653 311 N HA 0.262 5.001 4.740 -0.002 0.000 0.261 311 N C 0.609 176.111 175.510 -0.013 0.000 1.216 311 N CA -0.562 52.479 53.050 -0.014 0.000 0.784 311 N CB 0.797 39.268 38.487 -0.025 0.000 1.327 311 N HN 0.504 nan 8.380 nan 0.000 0.539 312 R N 0.275 120.773 120.500 -0.003 0.000 2.328 312 R HA 0.122 4.461 4.340 -0.002 0.000 0.200 312 R C 1.351 177.647 176.300 -0.007 0.000 0.983 312 R CA 0.609 56.713 56.100 0.007 0.000 1.062 312 R CB 0.312 30.627 30.300 0.024 0.000 0.956 312 R HN 0.377 nan 8.270 nan 0.000 0.479 313 G N -0.014 108.773 108.800 -0.022 0.000 2.833 313 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.210 313 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.210 313 G C 0.409 175.278 174.900 -0.052 0.000 1.139 313 G CA -0.199 44.885 45.100 -0.028 0.000 0.771 313 G HN 0.220 nan 8.290 nan 0.000 0.535 314 S N 0.179 115.836 115.700 -0.071 0.000 2.655 314 S HA 0.424 4.893 4.470 -0.002 0.000 0.265 314 S C 1.271 175.775 174.600 -0.159 0.000 1.240 314 S CA -0.091 58.035 58.200 -0.123 0.000 0.986 314 S CB 1.740 64.866 63.200 -0.124 0.000 0.985 314 S HN -0.007 nan 8.310 nan 0.000 0.562 315 S N -0.095 115.433 115.700 -0.286 0.000 2.371 315 S HA 0.151 4.620 4.470 -0.002 0.000 0.224 315 S C 0.645 175.113 174.600 -0.220 0.000 1.029 315 S CA 0.664 58.678 58.200 -0.310 0.000 0.978 315 S CB -0.287 62.514 63.200 -0.667 0.000 0.833 315 S HN 0.556 nan 8.310 nan 0.000 0.466 316 I N 1.331 121.746 120.570 -0.257 0.000 2.509 316 I HA 0.458 4.626 4.170 -0.002 0.000 0.293 316 I C -0.100 176.007 176.117 -0.015 0.000 1.020 316 I CA -0.460 60.817 61.300 -0.038 0.000 1.088 316 I CB 1.729 39.739 38.000 0.017 0.000 1.267 316 I HN 0.087 nan 8.210 nan 0.000 0.430 317 R N 6.597 127.133 120.500 0.060 0.000 2.534 317 R HA 0.647 4.986 4.340 -0.002 0.000 0.301 317 R C -1.450 174.894 176.300 0.075 0.000 0.961 317 R CA -0.572 55.551 56.100 0.039 0.000 0.871 317 R CB 1.716 32.030 30.300 0.024 0.000 1.170 317 R HN 0.595 nan 8.270 nan 0.000 0.446 318 I N 6.398 126.985 120.570 0.029 0.000 2.304 318 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 318 I C -2.035 174.052 176.117 -0.049 0.000 1.018 318 I CA -2.569 58.727 61.300 -0.006 0.000 1.260 318 I CB 1.666 39.659 38.000 -0.013 0.000 1.390 318 I HN 0.400 nan 8.210 nan 0.000 0.475 319 P HA 0.022 nan 4.420 nan 0.000 0.262 319 P C 0.682 177.932 177.300 -0.084 0.000 1.182 319 P CA -0.002 63.044 63.100 -0.090 0.000 0.761 319 P CB 0.547 32.139 31.700 -0.180 0.000 0.795 320 R N 2.462 122.937 120.500 -0.041 0.000 2.103 320 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 320 R C 1.751 178.018 176.300 -0.054 0.000 1.142 320 R CA 2.364 58.441 56.100 -0.037 0.000 0.960 320 R CB -0.515 29.775 30.300 -0.017 0.000 0.858 320 R HN 0.493 nan 8.270 nan 0.000 0.439 321 S N 0.130 115.798 115.700 -0.053 0.000 2.359 321 S HA -0.178 4.291 4.470 -0.002 0.000 0.222 321 S C 2.075 176.599 174.600 -0.127 0.000 1.038 321 S CA 1.705 59.866 58.200 -0.065 0.000 1.051 321 S CB -0.671 62.510 63.200 -0.031 0.000 0.944 321 S HN 0.149 nan 8.310 nan 0.000 0.433 322 V N 2.505 122.310 119.914 -0.183 0.000 2.252 322 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 322 V C 2.838 178.832 176.094 -0.167 0.000 1.056 322 V CA 1.875 64.031 62.300 -0.240 0.000 1.022 322 V CB -1.476 30.154 31.823 -0.320 0.000 0.641 322 V HN 0.595 nan 8.190 nan 0.000 0.445 323 A N 0.177 122.929 122.820 -0.113 0.000 1.873 323 A HA -0.315 4.004 4.320 -0.002 0.000 0.218 323 A C 2.470 180.021 177.584 -0.056 0.000 1.193 323 A CA 3.325 55.321 52.037 -0.067 0.000 0.629 323 A CB -0.969 18.002 19.000 -0.049 0.000 0.826 323 A HN 0.564 nan 8.150 nan 0.000 0.447 324 K N -0.245 120.119 120.400 -0.059 0.000 2.152 324 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 324 K C 1.698 178.271 176.600 -0.045 0.000 1.048 324 K CA 1.874 58.137 56.287 -0.041 0.000 0.933 324 K CB -0.662 31.818 32.500 -0.033 0.000 0.721 324 K HN 0.766 nan 8.250 nan 0.000 0.447 325 E N -2.052 118.084 120.200 -0.106 0.000 2.452 325 E HA 0.188 4.537 4.350 -0.002 0.000 0.197 325 E C 1.094 177.662 176.600 -0.052 0.000 1.022 325 E CA 0.302 56.620 56.400 -0.138 0.000 0.890 325 E CB 0.431 29.914 29.700 -0.362 0.000 0.918 325 E HN 0.665 nan 8.360 nan 0.000 0.496 326 G N 1.207 109.991 108.800 -0.027 0.000 2.179 326 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.260 326 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.260 326 G C -0.143 174.894 174.900 0.228 0.000 0.977 326 G CA 0.923 46.090 45.100 0.111 0.000 0.641 326 G HN 0.326 nan 8.290 nan 0.000 0.533 327 Y N -3.280 117.036 120.300 0.028 0.000 2.656 327 Y HA 0.743 5.292 4.550 -0.002 0.000 0.334 327 Y C 0.661 176.586 175.900 0.041 0.000 1.179 327 Y CA -0.586 57.541 58.100 0.045 0.000 1.050 327 Y CB 0.868 39.358 38.460 0.051 0.000 1.308 327 Y HN 1.524 nan 8.280 nan 0.000 0.456 328 G N 0.608 109.500 108.800 0.154 0.000 2.350 328 G HA2 0.271 4.230 3.960 -0.002 0.000 0.085 328 G HA3 0.271 4.230 3.960 -0.002 0.000 0.085 328 G C -1.735 173.289 174.900 0.207 0.000 1.159 328 G CA -0.051 45.117 45.100 0.113 0.000 1.146 328 G HN 1.509 nan 8.290 nan 0.000 0.449 329 Y N -0.531 119.823 120.300 0.090 0.000 2.677 329 Y HA 0.862 5.411 4.550 -0.001 0.000 0.334 329 Y C -0.548 175.446 175.900 0.157 0.000 1.154 329 Y CA -1.852 56.293 58.100 0.075 0.000 1.070 329 Y CB 1.010 39.468 38.460 -0.003 0.000 1.294 329 Y HN 1.120 nan 8.280 nan 0.000 0.475 330 F N -0.932 119.150 119.950 0.220 0.000 2.598 330 F HA 0.726 5.252 4.527 -0.001 0.000 0.327 330 F C -0.772 175.203 175.800 0.291 0.000 1.057 330 F CA -1.371 56.708 58.000 0.133 0.000 0.957 330 F CB 2.067 41.131 39.000 0.106 0.000 1.278 330 F HN 0.669 nan 8.300 nan 0.000 0.484 331 E N 1.578 121.994 120.200 0.360 0.000 2.114 331 E HA 0.115 4.464 4.350 -0.002 0.000 0.266 331 E C -1.598 175.148 176.600 0.244 0.000 0.896 331 E CA -0.692 55.856 56.400 0.246 0.000 0.750 331 E CB 0.781 30.605 29.700 0.207 0.000 1.121 331 E HN 0.676 nan 8.360 nan 0.000 0.413 332 D N 4.362 124.910 120.400 0.247 0.000 2.352 332 D HA 0.064 4.703 4.640 -0.002 0.000 0.245 332 D C 0.460 176.773 176.300 0.023 0.000 1.224 332 D CA -0.084 54.058 54.000 0.238 0.000 0.879 332 D CB 0.634 41.663 40.800 0.382 0.000 1.057 332 D HN 0.503 nan 8.370 nan 0.000 0.491 333 R N 3.200 123.634 120.500 -0.110 0.000 2.310 333 R HA 0.137 4.476 4.340 -0.002 0.000 0.202 333 R C 1.533 177.752 176.300 -0.137 0.000 0.933 333 R CA -0.074 55.766 56.100 -0.433 0.000 1.054 333 R CB 0.519 30.517 30.300 -0.503 0.000 0.985 333 R HN 0.326 nan 8.270 nan 0.000 0.489 334 R N 1.058 121.602 120.500 0.073 0.000 2.073 334 R HA 0.029 4.367 4.340 -0.002 0.000 0.229 334 R C -1.527 174.890 176.300 0.194 0.000 1.120 334 R CA 0.306 56.542 56.100 0.227 0.000 0.967 334 R CB -1.357 29.218 30.300 0.459 0.000 0.862 334 R HN 0.147 nan 8.270 nan 0.000 0.436 335 P HA 0.011 nan 4.420 nan 0.000 0.268 335 P C -0.876 176.397 177.300 -0.045 0.000 1.204 335 P CA 0.326 63.249 63.100 -0.294 0.000 0.768 335 P CB 0.966 32.294 31.700 -0.619 0.000 0.842 336 A N 2.455 125.272 122.820 -0.006 0.000 2.287 336 A HA 0.278 4.597 4.320 -0.002 0.000 0.273 336 A C 1.934 179.517 177.584 -0.002 0.000 1.091 336 A CA 0.176 52.229 52.037 0.027 0.000 0.817 336 A CB -0.113 18.909 19.000 0.037 0.000 1.069 336 A HN 0.495 nan 8.150 nan 0.000 0.492 337 S N 0.463 116.186 115.700 0.039 0.000 2.402 337 S HA -0.197 4.272 4.470 -0.002 0.000 0.233 337 S C 1.357 175.994 174.600 0.061 0.000 1.030 337 S CA 2.005 60.253 58.200 0.079 0.000 1.003 337 S CB -0.662 62.635 63.200 0.162 0.000 0.813 337 S HN 0.902 nan 8.310 nan 0.000 0.477 338 N N 0.841 119.563 118.700 0.035 0.000 2.370 338 N HA 0.090 4.829 4.740 -0.002 0.000 0.198 338 N C 0.148 175.613 175.510 -0.075 0.000 1.156 338 N CA -0.269 52.777 53.050 -0.006 0.000 0.839 338 N CB -0.736 37.776 38.487 0.043 0.000 0.989 338 N HN 0.350 nan 8.380 nan 0.000 0.468 339 I N 1.454 121.959 120.570 -0.107 0.000 2.836 339 I HA 0.045 4.213 4.170 -0.002 0.000 0.285 339 I C -0.031 175.993 176.117 -0.156 0.000 1.174 339 I CA -0.961 60.282 61.300 -0.093 0.000 1.405 339 I CB 0.403 38.315 38.000 -0.146 0.000 1.385 339 I HN 0.086 nan 8.210 nan 0.000 0.594 340 D N 8.679 129.082 120.400 0.006 0.000 2.347 340 D HA 0.235 4.874 4.640 -0.002 0.000 0.235 340 D C -1.761 174.527 176.300 -0.020 0.000 1.149 340 D CA -2.191 51.861 54.000 0.086 0.000 0.850 340 D CB 1.384 42.432 40.800 0.413 0.000 1.061 340 D HN 0.292 nan 8.370 nan 0.000 0.487 341 P HA -0.221 nan 4.420 nan 0.000 0.216 341 P C 1.000 178.244 177.300 -0.094 0.000 1.150 341 P CA 1.119 64.030 63.100 -0.316 0.000 0.843 341 P CB 0.097 31.465 31.700 -0.553 0.000 0.787 342 Y N 0.048 120.465 120.300 0.195 0.000 2.128 342 Y HA -0.154 4.395 4.550 -0.002 0.000 0.284 342 Y C 2.798 178.810 175.900 0.188 0.000 1.154 342 Y CA 0.767 59.020 58.100 0.256 0.000 1.149 342 Y CB -1.717 36.953 38.460 0.350 0.000 0.976 342 Y HN -0.149 nan 8.280 nan 0.000 0.505 343 L N -1.474 119.956 121.223 0.345 0.000 2.027 343 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 343 L C 2.351 179.288 176.870 0.111 0.000 1.074 343 L CA 0.919 55.895 54.840 0.225 0.000 0.745 343 L CB -0.820 41.408 42.059 0.282 0.000 0.898 343 L HN 0.088 nan 8.230 nan 0.000 0.433 344 V N 0.117 120.060 119.914 0.047 0.000 2.270 344 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 344 V C 2.773 178.819 176.094 -0.080 0.000 1.043 344 V CA 2.473 64.752 62.300 -0.035 0.000 1.014 344 V CB -0.755 30.940 31.823 -0.213 0.000 0.645 344 V HN 0.671 nan 8.190 nan 0.000 0.447 345 T N -1.773 112.664 114.554 -0.195 0.000 2.867 345 T HA -0.073 4.276 4.350 -0.002 0.000 0.268 345 T C 1.928 176.670 174.700 0.070 0.000 1.057 345 T CA 1.411 63.267 62.100 -0.406 0.000 1.136 345 T CB -0.828 67.585 68.868 -0.759 0.000 0.874 345 T HN 0.477 nan 8.240 nan 0.000 0.466 346 G N 1.566 110.411 108.800 0.074 0.000 2.511 346 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.216 346 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.216 346 G C 1.474 176.329 174.900 -0.074 0.000 1.218 346 G CA 0.763 45.809 45.100 -0.091 0.000 0.788 346 G HN 0.535 nan 8.290 nan 0.000 0.560 347 I N 0.143 120.688 120.570 -0.041 0.000 2.493 347 I HA -0.091 4.078 4.170 -0.002 0.000 0.254 347 I C 2.629 178.757 176.117 0.018 0.000 1.160 347 I CA 1.211 62.469 61.300 -0.070 0.000 1.445 347 I CB 0.035 37.905 38.000 -0.217 0.000 1.086 347 I HN 0.298 nan 8.210 nan 0.000 0.433 348 M N 0.001 119.658 119.600 0.095 0.000 2.086 348 M HA -0.262 4.216 4.480 -0.002 0.000 0.261 348 M C 2.496 178.994 176.300 0.330 0.000 1.067 348 M CA 2.059 57.561 55.300 0.337 0.000 1.116 348 M CB -0.724 32.140 32.600 0.440 0.000 1.348 348 M HN 0.445 nan 8.290 nan 0.000 0.407 349 C N 0.541 120.008 119.300 0.278 0.000 2.432 349 C HA -0.160 4.299 4.460 -0.002 0.000 0.277 349 C C 2.668 177.659 174.990 0.003 0.000 1.249 349 C CA 1.749 60.866 59.018 0.165 0.000 1.725 349 C CB -1.268 26.536 27.740 0.106 0.000 2.028 349 C HN 0.799 nan 8.230 nan 0.000 0.477 350 E N 0.106 120.314 120.200 0.013 0.000 2.086 350 E HA -0.291 4.058 4.350 -0.002 0.000 0.200 350 E C 1.984 178.612 176.600 0.046 0.000 1.012 350 E CA 2.484 58.897 56.400 0.022 0.000 0.812 350 E CB -0.353 29.362 29.700 0.026 0.000 0.743 350 E HN 0.790 nan 8.360 nan 0.000 0.453 351 T N -2.347 112.279 114.554 0.120 0.000 3.051 351 T HA 0.095 4.444 4.350 -0.002 0.000 0.255 351 T C 1.798 176.542 174.700 0.074 0.000 1.085 351 T CA 0.642 62.806 62.100 0.107 0.000 1.109 351 T CB 0.298 69.260 68.868 0.158 0.000 0.921 351 T HN 0.069 nan 8.240 nan 0.000 0.488 352 V N 0.362 120.339 119.914 0.106 0.000 2.599 352 V HA 0.047 4.166 4.120 -0.002 0.000 0.245 352 V C 2.722 178.822 176.094 0.009 0.000 1.046 352 V CA 1.162 63.523 62.300 0.102 0.000 1.065 352 V CB -0.243 31.715 31.823 0.226 0.000 0.703 352 V HN 0.643 nan 8.190 nan 0.000 0.464 353 C N -0.475 118.753 119.300 -0.120 0.000 2.611 353 C HA 0.640 5.099 4.460 -0.002 0.000 0.282 353 C C 1.164 175.977 174.990 -0.295 0.000 1.321 353 C CA 0.252 59.068 59.018 -0.336 0.000 1.747 353 C CB -0.393 26.877 27.740 -0.783 0.000 2.124 353 C HN 0.738 nan 8.230 nan 0.000 0.531 354 G N 0.203 108.901 108.800 -0.171 0.000 2.535 354 G HA2 0.462 4.421 3.960 -0.002 0.000 0.662 354 G HA3 0.462 4.421 3.960 -0.002 0.000 0.662 354 G C -0.572 174.436 174.900 0.180 0.000 1.417 354 G CA -0.406 44.739 45.100 0.075 0.000 0.866 354 G HN 0.599 nan 8.290 nan 0.000 0.647 355 A N 0.882 123.772 122.820 0.116 0.000 2.387 355 A HA 0.806 5.125 4.320 -0.002 0.000 0.251 355 A C 0.548 178.198 177.584 0.109 0.000 1.113 355 A CA 0.367 52.462 52.037 0.097 0.000 0.794 355 A CB 0.250 19.281 19.000 0.052 0.000 1.069 355 A HN 1.395 nan 8.150 nan 0.000 0.506 356 I N -0.601 120.008 120.570 0.064 0.000 2.722 356 I HA 0.224 4.393 4.170 -0.002 0.000 0.295 356 I C 0.215 176.344 176.117 0.019 0.000 1.161 356 I CA -0.608 60.712 61.300 0.033 0.000 1.032 356 I CB 2.355 40.365 38.000 0.018 0.000 1.244 356 I HN 0.892 nan 8.210 nan 0.000 0.421 357 D N 2.700 123.107 120.400 0.011 0.000 2.317 357 D HA -0.147 4.492 4.640 -0.002 0.000 0.211 357 D C 1.088 177.394 176.300 0.009 0.000 0.966 357 D CA 0.849 54.854 54.000 0.009 0.000 0.876 357 D CB -0.040 40.765 40.800 0.007 0.000 0.927 357 D HN 0.562 nan 8.370 nan 0.000 0.519 358 N N 1.137 119.840 118.700 0.006 0.000 2.409 358 N HA -0.010 4.729 4.740 -0.002 0.000 0.179 358 N C -0.320 175.195 175.510 0.008 0.000 1.032 358 N CA 0.662 53.716 53.050 0.007 0.000 0.898 358 N CB 0.357 38.843 38.487 -0.002 0.000 0.971 358 N HN 0.263 nan 8.380 nan 0.000 0.441 359 A N -0.806 122.017 122.820 0.005 0.000 2.589 359 A HA 0.444 4.763 4.320 -0.002 0.000 0.296 359 A C -1.990 175.596 177.584 0.003 0.000 1.062 359 A CA -0.764 51.275 52.037 0.003 0.000 0.686 359 A CB 1.238 20.230 19.000 -0.013 0.000 1.282 359 A HN 0.157 nan 8.150 nan 0.000 0.404 360 D N 2.728 123.129 120.400 0.002 0.000 2.440 360 D HA 0.384 5.023 4.640 -0.002 0.000 0.252 360 D C 0.884 177.175 176.300 -0.015 0.000 1.180 360 D CA -0.531 53.465 54.000 -0.006 0.000 0.894 360 D CB 0.859 41.656 40.800 -0.005 0.000 1.111 360 D HN 0.268 nan 8.370 nan 0.000 0.544 361 M N 1.495 121.080 119.600 -0.024 0.000 2.065 361 M HA -0.140 4.339 4.480 -0.002 0.000 0.259 361 M C 2.143 178.407 176.300 -0.059 0.000 1.069 361 M CA 1.501 56.780 55.300 -0.035 0.000 1.110 361 M CB -1.498 31.077 32.600 -0.042 0.000 1.328 361 M HN 0.552 nan 8.290 nan 0.000 0.405 362 T N -0.324 114.175 114.554 -0.092 0.000 2.833 362 T HA -0.144 4.205 4.350 -0.002 0.000 0.269 362 T C 1.865 176.474 174.700 -0.151 0.000 1.054 362 T CA 1.358 63.348 62.100 -0.183 0.000 1.135 362 T CB 0.041 68.808 68.868 -0.169 0.000 0.869 362 T HN 0.374 nan 8.240 nan 0.000 0.466 363 K N 0.498 120.863 120.400 -0.060 0.000 2.097 363 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 363 K C 1.210 177.837 176.600 0.045 0.000 1.049 363 K CA 0.940 57.222 56.287 -0.008 0.000 0.933 363 K CB -0.213 32.286 32.500 -0.002 0.000 0.717 363 K HN 0.376 nan 8.250 nan 0.000 0.442 364 E N 0.756 120.973 120.200 0.028 0.000 2.070 364 E HA -0.115 4.233 4.350 -0.002 0.000 0.249 364 E C -1.337 175.337 176.600 0.124 0.000 1.247 364 E CA 0.493 56.901 56.400 0.013 0.000 1.009 364 E CB -0.577 29.096 29.700 -0.045 0.000 1.093 364 E HN 0.028 nan 8.360 nan 0.000 0.443 365 F N 2.581 122.433 119.950 -0.164 0.000 3.355 365 F HA 0.127 4.652 4.527 -0.002 0.000 0.418 365 F C -0.654 175.097 175.800 -0.082 0.000 1.094 365 F CA -0.607 57.318 58.000 -0.125 0.000 1.327 365 F CB 0.342 39.292 39.000 -0.083 0.000 2.583 365 F HN 0.350 nan 8.300 nan 0.000 0.694 366 E N 0.000 120.160 120.200 -0.067 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 366 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 366 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440